2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

C22H16N2O3 — CID 152751441

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
SMILESO=C(C(=C(O)c1cccc(O)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C22H16N2O3/c25-16-10-6-9-15(13-16)21(27)19(20(26)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13,25,27H,(H,23,24)
InChIKeyVGDPIZGXIMBDBF-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.58
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 152751441) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID152751441
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
SMILESO=C(C(=C(O)c1cccc(O)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C22H16N2O3/c25-16-10-6-9-15(13-16)21(27)19(20(26)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13,25,27H,(H,23,24)
InChIKeyVGDPIZGXIMBDBF-UHFFFAOYSA-N
XLogP4.58
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 152777411
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
(Z)-2-(1H-benzimidazol-2-yl)-1-(3-fluorophenyl)-3-hydroxy-3-[3-(2-methoxy-1,3-dioxolan-4-yl)phenyl]prop-2-en-1-one
CID 135461284
N-(3-acetylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468819
1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one (CID 152751441) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one is O=C(C(=C(O)c1cccc(O)c1)c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is VGDPIZGXIMBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-16-10-6-9-15(13-16)21(27)19(20(26)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13,25,27H,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 356.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 152751441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).