2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid

C18H17NO5 — CID 174894459

IUPAC2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(C/C(C=O)=N/c2ccccc2C(=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/h3-8,10-11H,9H2,1-2H3,(H,21,22)/b19-13-
InChIKeyNSASEANQCJWNEI-UYRXBGFRSA-N
MW327.34 g/mol
LogP2.92
Rot. Bonds7

About 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid

2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid (PubChem CID 174894459) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid
PubChem CID174894459
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(C/C(C=O)=N/c2ccccc2C(=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/h3-8,10-11H,9H2,1-2H3,(H,21,22)/b19-13-
InChIKeyNSASEANQCJWNEI-UYRXBGFRSA-N
XLogP2.92
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-1-en-2-yl]amino]benzoic acid
CID 176520584
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-(3,4-dimethoxyphenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 113091742
N'-[2-(3,4-dimethoxyphenyl)acetyl]-2-hydroxybenzohydrazide
CID 7535074
2-(3,4-dimethoxyphenyl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 136715309
2-(3,4-dimethoxyphenyl)-N-phenyl-N-prop-2-enylacetamide
CID 52564335
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
(NZ)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethylidene]hydroxylamine
CID 134924868
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid (CID 174894459) is 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid is COc1ccc(C/C(C=O)=N/c2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid?
The InChIKey is NSASEANQCJWNEI-UYRXBGFRSA-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/h3-8,10-11H,9H2,1-2H3,(H,21,22)/b19-13-.
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid?
2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)-3-oxopropan-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 174894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).