(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide

C13H14ClNO — CID 9403286

IUPAC(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C13H14ClNO/c1-3-4-5-6-13(16)15-12-9-11(14)8-7-10(12)2/h3-9H,1-2H3,(H,15,16)/b4-3+,6-5+
InChIKeyPAEZDRPIAOAPEG-VNKDHWASSA-N
MW235.71 g/mol
LogP3.72
Rot. Bonds3

About (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide

(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide (PubChem CID 9403286) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide
PubChem CID9403286
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C13H14ClNO/c1-3-4-5-6-13(16)15-12-9-11(14)8-7-10(12)2/h3-9H,1-2H3,(H,15,16)/b4-3+,6-5+
InChIKeyPAEZDRPIAOAPEG-VNKDHWASSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(4E)-N-[5-chloro-2-(dimethylamino)phenyl]hexa-2,4-dienamide
CID 78844634
(E)-N-(5-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8502365
N-(4-hydroxy-2-methylphenyl)hexa-2,4-dienamide
CID 77045482
3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099
(E)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26692900
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
(2E,4E)-N-(4-chloro-2-methoxy-5-methylphenyl)hexa-2,4-dienamide
CID 9397804
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
CID 43806497
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide (CID 9403286) is (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide is C/C=C/C=C/C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide?
The InChIKey is PAEZDRPIAOAPEG-VNKDHWASSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-4-5-6-13(16)15-12-9-11(14)8-7-10(12)2/h3-9H,1-2H3,(H,15,16)/b4-3+,6-5+.
What are the key properties of (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide?
(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide has a molecular weight of 235.71 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide is sourced from PubChem (CID 9403286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).