(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid

C26H24N2O2 — CID 87592910

IUPAC(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(/C=C/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C26H24N2O2/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30/h4-13,15,17H,14H2,1-3H3,(H,29,30)/b6-4+,7-5+
InChIKeyPFKPKMYVOYZMJG-YDFGWWAZSA-N
MW396.49 g/mol
LogP5.93
Rot. Bonds6

About (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid

(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid (PubChem CID 87592910) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid
PubChem CID87592910
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(/C=C/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C26H24N2O2/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30/h4-13,15,17H,14H2,1-3H3,(H,29,30)/b6-4+,7-5+
InChIKeyPFKPKMYVOYZMJG-YDFGWWAZSA-N
XLogP5.93
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid (CID 87592910) is (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid is Cc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(/C=C/C=C/C(=O)O)cc23)cc1.
What is the InChIKey of (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid?
The InChIKey is PFKPKMYVOYZMJG-YDFGWWAZSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-17(2)14-24-22(16-27)26(20-11-8-18(3)9-12-20)21-15-19(10-13-23(21)28-24)6-4-5-7-25(29)30/h4-13,15,17H,14H2,1-3H3,(H,29,30)/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 87592910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).