4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid

C13H13NO3 — CID 99872148

IUPAC4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
SMILESC/C=C/C=C\C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO3/c1-2-3-4-5-12(15)14-11-8-6-10(7-9-11)13(16)17/h2-9H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4-
InChIKeyFYCRGIYUOLGKQR-IAROGAJJSA-N
MW231.25 g/mol
LogP2.46
Rot. Bonds4

About 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid

4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid (PubChem CID 99872148) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
PubChem CID99872148
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
SMILESC/C=C/C=C\C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO3/c1-2-3-4-5-12(15)14-11-8-6-10(7-9-11)13(16)17/h2-9H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4-
InChIKeyFYCRGIYUOLGKQR-IAROGAJJSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-N-(4-acetylphenyl)hexa-2,4-dienamide
CID 26664564
4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
CID 154810509
(2E,4E)-N-[4-(methylcarbamoylamino)phenyl]hexa-2,4-dienamide
CID 47143172
(2E,4E)-N-[4-(2-methylpropanoylamino)phenyl]hexa-2,4-dienamide
CID 26679975
5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
CID 55164654
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
CID 77034280
(2Z,4E)-N-(3,4-dicyanophenyl)hexa-2,4-dienamide
CID 97377775
(2E,4E)-N-[4-(phenylsulfamoyl)phenyl]hexa-2,4-dienamide
CID 17460381
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(2E,4E)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]hexa-2,4-dienamide
CID 9219955

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid (CID 99872148) is 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid is C/C=C/C=C\C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The InChIKey is FYCRGIYUOLGKQR-IAROGAJJSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-3-4-5-12(15)14-11-8-6-10(7-9-11)13(16)17/h2-9H,1H3,(H,14,15)(H,16,17)/b3-2+,5-4-.
What are the key properties of 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 99872148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).