2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione

C24H20N2O3 — CID 90827603

IUPAC2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
SMILESCc1cccc(C(=O)C(C(=O)c2cccc(C)c2)c2nc3ccc(O)cc3[nH]2)c1
InChIInChI=1S/C24H20N2O3/c1-14-5-3-7-16(11-14)22(28)21(23(29)17-8-4-6-15(2)12-17)24-25-19-10-9-18(27)13-20(19)26-24/h3-13,21,27H,1-2H3,(H,25,26)
InChIKeyKXHVWYXPWIMPMY-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.73
Rot. Bonds5

About 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione

2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione (PubChem CID 90827603) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
PubChem CID90827603
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
SMILESCc1cccc(C(=O)C(C(=O)c2cccc(C)c2)c2nc3ccc(O)cc3[nH]2)c1
InChIInChI=1S/C24H20N2O3/c1-14-5-3-7-16(11-14)22(28)21(23(29)17-8-4-6-15(2)12-17)24-25-19-10-9-18(27)13-20(19)26-24/h3-13,21,27H,1-2H3,(H,25,26)
InChIKeyKXHVWYXPWIMPMY-UHFFFAOYSA-N
XLogP4.73
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoethyl]-3H-benzimidazol-5-ol
CID 69314900
1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
CID 91326259
2-pentan-2-yl-3H-benzimidazol-5-ol
CID 81431667
2-(1-aminopropan-2-yl)-3H-benzimidazol-5-ol
CID 81432291
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244
2-(2-amino-1-methoxyethyl)-3H-benzimidazol-5-ol
CID 106108763
[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
CID 90998942
N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
CID 91574005
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione?
The IUPAC name of 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione (CID 90827603) is 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione?
The canonical SMILES for 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione is Cc1cccc(C(=O)C(C(=O)c2cccc(C)c2)c2nc3ccc(O)cc3[nH]2)c1.
What is the InChIKey of 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione?
The InChIKey is KXHVWYXPWIMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-14-5-3-7-16(11-14)22(28)21(23(29)17-8-4-6-15(2)12-17)24-25-19-10-9-18(27)13-20(19)26-24/h3-13,21,27H,1-2H3,(H,25,26).
What are the key properties of 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione?
2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione has a molecular weight of 384.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 90827603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).