2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

C21H20N2O4 — CID 135574548

IUPAC2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(c3nc4ccccc4[nH]3)=C(O)C2)c(OC)c1
InChIInChI=1S/C21H20N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h3-8,11-12,24H,9-10H2,1-2H3,(H,22,23)
InChIKeyGJCYXKOXRHIVSY-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.00
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135574548) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135574548
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(c3nc4ccccc4[nH]3)=C(O)C2)c(OC)c1
InChIInChI=1S/C21H20N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h3-8,11-12,24H,9-10H2,1-2H3,(H,22,23)
InChIKeyGJCYXKOXRHIVSY-UHFFFAOYSA-N
XLogP4.00
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135645250
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CID 146459311
2-(1H-benzimidazol-2-yl)-3-hydroxy-5-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
CID 135727187
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
(6S)-6-(2,4-dimethoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 40713699
N-(1H-benzimidazol-2-yl)-2,4-dimethoxybenzamide
CID 4695097
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
CID 136800596
(6R)-1-(1H-benzimidazol-2-yl)-6-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41387170
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
4-(1H-benzimidazol-2-yl)-3-hydroxy-2H-furan-5-one
CID 136917673

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 135574548) is 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(c3nc4ccccc4[nH]3)=C(O)C2)c(OC)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is GJCYXKOXRHIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h3-8,11-12,24H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135574548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).