(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid

C19H15NO2 — CID 87599452

IUPAC(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(/C(=C\C=C\C(=O)O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H15NO2/c1-14-8-10-16(11-9-14)18(6-3-7-19(21)22)17-5-2-4-15(12-17)13-20/h2-12H,1H3,(H,21,22)/b7-3+,18-6+
InChIKeyZSDLIHKEVMQTKV-IODJSEPPSA-N
MW289.33 g/mol
LogP3.94
Rot. Bonds4

About (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid

(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid (PubChem CID 87599452) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid
PubChem CID87599452
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid
SMILESCc1ccc(/C(=C\C=C\C(=O)O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H15NO2/c1-14-8-10-16(11-9-14)18(6-3-7-19(21)22)17-5-2-4-15(12-17)13-20/h2-12H,1H3,(H,21,22)/b7-3+,18-6+
InChIKeyZSDLIHKEVMQTKV-IODJSEPPSA-N
XLogP3.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

(E)-3-(3-cyanophenyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enamide
CID 46703416
5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 173117046
(2E,4Z)-5-(furan-2-yl)-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 87598995
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 18076172
(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
CID 70094853
3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8797978
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid (CID 87599452) is (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid is Cc1ccc(/C(=C\C=C\C(=O)O)c2cccc(C#N)c2)cc1.
What is the InChIKey of (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid?
The InChIKey is ZSDLIHKEVMQTKV-IODJSEPPSA-N. The full InChI is InChI=1S/C19H15NO2/c1-14-8-10-16(11-9-14)18(6-3-7-19(21)22)17-5-2-4-15(12-17)13-20/h2-12H,1H3,(H,21,22)/b7-3+,18-6+.
What are the key properties of (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 87599452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).