(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid

C26H32N2O2 — CID 15871174

IUPAC(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc2nc(C3CCCCC3)c(C3CCCCC3)nc2c1)=C\C(=O)O
InChIInChI=1S/C26H32N2O2/c1-18(16-24(29)30)12-13-19-14-15-22-23(17-19)28-26(21-10-6-3-7-11-21)25(27-22)20-8-4-2-5-9-20/h12-17,20-21H,2-11H2,1H3,(H,29,30)/b13-12+,18-16+
InChIKeyYHINWWOREZAPKB-SMSZEUIGSA-N
MW404.55 g/mol
LogP6.77
Rot. Bonds5

About (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 15871174) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID15871174
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/c1ccc2nc(C3CCCCC3)c(C3CCCCC3)nc2c1)=C\C(=O)O
InChIInChI=1S/C26H32N2O2/c1-18(16-24(29)30)12-13-19-14-15-22-23(17-19)28-26(21-10-6-3-7-11-21)25(27-22)20-8-4-2-5-9-20/h12-17,20-21H,2-11H2,1H3,(H,29,30)/b13-12+,18-16+
InChIKeyYHINWWOREZAPKB-SMSZEUIGSA-N
XLogP6.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.77
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'}

Analyze (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-2,3-diphenylquinoxaline
CID 1552015
6,7-Dimethyl-2,3-diphenylquinoxaline
CID 254079
(E)-3-[4-[(2-cyclohexyl-3-phenylquinoxaline-6-carbonyl)amino]phenyl]prop-2-enoic acid
CID 44438383
8-(7-Methyl-3-octylquinoxalin-2-yl)octanoic acid
CID 53321943
6-Methyl-2,3-bis(4-methylphenyl)quinoxaline
CID 5001967
2,3-Diphenyl-6-vinylchinoxalin
CID 22731608
3-Butyl-6-methyl-2-phenylquinoxaline
CID 122545907
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
CID 59926035
5-[3-(4-Fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]-2-methylpentanoic acid
CID 129210457
5-[3-(4-Fluorophenyl)-7-prop-1-en-2-ylquinoxalin-2-yl]pentanoic acid
CID 129210606
5-Phenazin-2-ylhexanoic acid
CID 12431032
2-Cyclohexylphenazine
CID 12431034

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid (CID 15871174) is (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid is CC(/C=C/c1ccc2nc(C3CCCCC3)c(C3CCCCC3)nc2c1)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is YHINWWOREZAPKB-SMSZEUIGSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18(16-24(29)30)12-13-19-14-15-22-23(17-19)28-26(21-10-6-3-7-11-21)25(27-22)20-8-4-2-5-9-20/h12-17,20-21H,2-11H2,1H3,(H,29,30)/b13-12+,18-16+.
What are the key properties of (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 404.55 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2,3-dicyclohexylquinoxalin-6-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 15871174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).