(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid

C13H10ClNO2 — CID 92858270

IUPAC(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(/C(Cl)=C\C=C(/C#N)C(=O)O)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)/b11-6+,12-7+
InChIKeyWRLBQYHACWHRRM-GNXRPPCSSA-N
MW247.68 g/mol
LogP3.11
Rot. Bonds3

About (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid

(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid (PubChem CID 92858270) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
PubChem CID92858270
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(/C(Cl)=C\C=C(/C#N)C(=O)O)cc1
InChIInChI=1S/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)/b11-6+,12-7+
InChIKeyWRLBQYHACWHRRM-GNXRPPCSSA-N
XLogP3.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
CID 11412730
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
acetonitrile;4-methylbenzoic acid
CID 174694292
[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
CID 93012319
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
4-methylbenzoyl chloride
CID 13405
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
CID 53486604
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid (CID 92858270) is (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid is Cc1ccc(/C(Cl)=C\C=C(/C#N)C(=O)O)cc1.
What is the InChIKey of (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid?
The InChIKey is WRLBQYHACWHRRM-GNXRPPCSSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)/b11-6+,12-7+.
What are the key properties of (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid has a molecular weight of 247.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 92858270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).