3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid

C18H16N2O4 — CID 110493770

IUPAC3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O4/c1-2-8-24-16-7-6-14(18(22)23)10-15(16)20-17(21)13-5-3-4-12(9-13)11-19/h3-7,9-10H,2,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyWCIIGSZGELJZRN-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.30
Rot. Bonds6

About 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid

3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid (PubChem CID 110493770) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
PubChem CID110493770
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H16N2O4/c1-2-8-24-16-7-6-14(18(22)23)10-15(16)20-17(21)13-5-3-4-12(9-13)11-19/h3-7,9-10H,2,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyWCIIGSZGELJZRN-UHFFFAOYSA-N
XLogP3.30
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2,5-diethoxyphenyl)benzamide
CID 29455083
3-benzamido-N-hydroxy-4-propoxybenzamide
CID 127046660
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
N-(5-acetyl-2-propoxyphenyl)-3-methylbenzamide
CID 94763143
3-cyano-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 38562779
3-cyano-N-[2-(cyanomethoxy)phenyl]benzamide
CID 43369330
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
3-cyano-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7927430
3-(methanesulfonamido)-4-propoxybenzoic acid
CID 110504278
3-(dimethylsulfamoylamino)-4-propoxybenzoic acid
CID 110504303
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid?
The IUPAC name of 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid (CID 110493770) is 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid.
What is the SMILES notation for 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid?
The canonical SMILES for 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid is CCCOc1ccc(C(=O)O)cc1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid?
The InChIKey is WCIIGSZGELJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-8-24-16-7-6-14(18(22)23)10-15(16)20-17(21)13-5-3-4-12(9-13)11-19/h3-7,9-10H,2,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid?
3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid is sourced from PubChem (CID 110493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).