(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate

C14H14NO3- — CID 7270536

IUPAC(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate
SMILESC/C=C/C=C(\NC(=O)c1cccc(C)c1)C(=O)[O-]
InChIInChI=1S/C14H15NO3/c1-3-4-8-12(14(17)18)15-13(16)11-7-5-6-10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/p-1/b4-3+,12-8-
InChIKeyACVRFRXENNMEPE-QOROXLEMSA-M
MW244.27 g/mol
LogP0.93
Rot. Bonds4

About (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate

(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate (PubChem CID 7270536) has the molecular formula C14H14NO3- and a molecular weight of 244.27 g/mol. Its IUPAC name is (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate.

Molecular Properties

Compound Name(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate
PubChem CID7270536
Molecular FormulaC14H14NO3-
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate
SMILESC/C=C/C=C(\NC(=O)c1cccc(C)c1)C(=O)[O-]
InChIInChI=1S/C14H15NO3/c1-3-4-8-12(14(17)18)15-13(16)11-7-5-6-10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/p-1/b4-3+,12-8-
InChIKeyACVRFRXENNMEPE-QOROXLEMSA-M
XLogP0.93
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 2287363
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
N-[(E)-but-2-enyl]-3-methylbenzamide
CID 178010009
(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 2245909
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2266330
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 1366810
3-methyl-N-(2,2,3-trimethylbutanoyl)benzamide
CID 69478861
N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765
bis(3-methylphenyl)methanone
CID 17848
N-cyano-3-methylbenzamide
CID 79195079

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate?
The IUPAC name of (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate (CID 7270536) is (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate.
What is the SMILES notation for (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate?
The canonical SMILES for (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate is C/C=C/C=C(\NC(=O)c1cccc(C)c1)C(=O)[O-].
What is the InChIKey of (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate?
The InChIKey is ACVRFRXENNMEPE-QOROXLEMSA-M. The full InChI is InChI=1S/C14H15NO3/c1-3-4-8-12(14(17)18)15-13(16)11-7-5-6-10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/p-1/b4-3+,12-8-.
What are the key properties of (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate?
(2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate has a molecular weight of 244.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(3-methylbenzoyl)amino]hexa-2,4-dienoate is sourced from PubChem (CID 7270536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).