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3-[(4-dec-1-ynylphenyl)methyl-hexanoyl-amino]benzoic acid

3-[(4-dec-1-ynylphenyl)methyl-hexanoyl-amino]benzoic acid

Systemtic Name:3-[(4-dec-1-ynylphenyl)methyl-hexanoyl-amino]benzoic acid
Openeye Name:3-[(4-dec-1-ynylphenyl)methyl-hexanoyl-amino]benzoic acid
CAS Name:3-[(4-dec-1-ynylphenyl)methyl-(1-oxohexyl)amino]benzoic acid
IUPAC Name:3-[(4-dec-1-ynylphenyl)methyl-hexanoylamino]benzoic acid
Traditional Name:3-[caproyl-(4-dec-1-ynylbenzyl)amino]benzoic acid
Formula: C30H39NO3
MolecularWeight: 461.63556
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC#CC1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(=O)O)C(=O)CCCCC


Isomeric SMILES

CCCCCCCCC#CC1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(=O)O)C(=O)CCCCC


InChI

InChI=1S/C30H39NO3/c1-3-5-7-8-9-10-11-13-15-25-19-21-26(22-20-25)24-31(29(32)18-12-6-4-2)28-17-14-16-27(23-28)30(33)34/h14,16-17,19-23H,3-12,18,24H2,1-2H3,(H,33,34)


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