2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid

C18H17NO5 — CID 176520584

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid
SMILESCOc1ccc(CC(=C=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-16-8-7-12(10-17(16)24-2)9-13(11-20)19-15-6-4-3-5-14(15)18(21)22/h3-8,10,19H,9H2,1-2H3,(H,21,22)
InChIKeyPZTOPWUJOKYVAE-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.77
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid

2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid (PubChem CID 176520584) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid
PubChem CID176520584
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid
SMILESCOc1ccc(CC(=C=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-16-8-7-12(10-17(16)24-2)9-13(11-20)19-15-6-4-3-5-14(15)18(21)22/h3-8,10,19H,9H2,1-2H3,(H,21,22)
InChIKeyPZTOPWUJOKYVAE-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 4212754
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7766660
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
N'-[2-(3,4-dimethoxyphenyl)acetyl]-2-hydroxybenzohydrazide
CID 7535074
2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
CID 134470018
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
CID 112998555
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid (CID 176520584) is 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid is COc1ccc(CC(=C=O)Nc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid?
The InChIKey is PZTOPWUJOKYVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-16-8-7-12(10-17(16)24-2)9-13(11-20)19-15-6-4-3-5-14(15)18(21)22/h3-8,10,19H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid?
2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 176520584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).