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

C14H15NO3 — CID 154810509

IUPAC4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
SMILESC/C=C/C=CC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H15NO3/c1-3-4-5-6-13(16)15-11-7-8-12(14(17)18)10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/b4-3+,6-5?
InChIKeyXDFAJFSURQDIBM-WAVJCGAHSA-N
MW245.28 g/mol
LogP2.76
Rot. Bonds4

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

4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid (PubChem CID 154810509) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
PubChem CID154810509
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
SMILESC/C=C/C=CC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H15NO3/c1-3-4-5-6-13(16)15-11-7-8-12(14(17)18)10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/b4-3+,6-5?
InChIKeyXDFAJFSURQDIBM-WAVJCGAHSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.76
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

4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 99872148
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
(2E,4E)-N-(4-acetylphenyl)hexa-2,4-dienamide
CID 26664564
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
(2Z,4E)-N-(3,4-dicyanophenyl)hexa-2,4-dienamide
CID 97377775
2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
CID 77001926
N-(4-bromo-3-fluorophenyl)hexa-2,4-dienamide
CID 77069173
(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
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
N-(4-amino-3-methoxyphenyl)hexa-2,4-dienamide
CID 61241779

Frequently Asked Questions

What is the IUPAC name of 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid (CID 154810509) is 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid is C/C=C/C=CC(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid?
The InChIKey is XDFAJFSURQDIBM-WAVJCGAHSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-4-5-6-13(16)15-11-7-8-12(14(17)18)10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/b4-3+,6-5?.
What are the key properties of 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid?
4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 154810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).