4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid

C13H12ClNO3 — CID 24707804

IUPAC4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
SMILESC/C=C/C=C/C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H12ClNO3/c1-2-3-4-5-12(16)15-11-8-9(13(17)18)6-7-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18)/b3-2+,5-4+
InChIKeyULPSOARZTRNYNZ-MQQKCMAXSA-N
MW265.70 g/mol
LogP3.11
Rot. Bonds4

About 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid

4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid (PubChem CID 24707804) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
PubChem CID24707804
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
SMILESC/C=C/C=C/C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H12ClNO3/c1-2-3-4-5-12(16)15-11-8-9(13(17)18)6-7-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18)/b3-2+,5-4+
InChIKeyULPSOARZTRNYNZ-MQQKCMAXSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.11
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'}

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Related Compounds

3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
CID 77034280
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 99872148
3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
CID 112727335
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide
CID 9403286
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 60940815
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
N-(5-bromo-2-chlorophenyl)but-2-enamide
CID 76977308
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid (CID 24707804) is 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid is C/C=C/C=C/C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
The InChIKey is ULPSOARZTRNYNZ-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-3-4-5-12(16)15-11-8-9(13(17)18)6-7-10(11)14/h2-8H,1H3,(H,15,16)(H,17,18)/b3-2+,5-4+.
What are the key properties of 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid?
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 24707804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).