(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one

C24H18F2N2O4 — CID 135962001

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(/C(=C(/O)c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1)c1ccc(C(O)CO)cc1
InChIInChI=1S/C24H18F2N2O4/c25-16-9-15(10-17(26)11-16)23(32)21(24-27-18-3-1-2-4-19(18)28-24)22(31)14-7-5-13(6-8-14)20(30)12-29/h1-11,20,29-30,32H,12H2,(H,27,28)/b23-21-
InChIKeyREHXFWAMANPQCK-LNVKXUELSA-N
MW436.41 g/mol
LogP4.18
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one (PubChem CID 135962001) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
PubChem CID135962001
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(/C(=C(/O)c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1)c1ccc(C(O)CO)cc1
InChIInChI=1S/C24H18F2N2O4/c25-16-9-15(10-17(26)11-16)23(32)21(24-27-18-3-1-2-4-19(18)28-24)22(31)14-7-5-13(6-8-14)20(30)12-29/h1-11,20,29-30,32H,12H2,(H,27,28)/b23-21-
InChIKeyREHXFWAMANPQCK-LNVKXUELSA-N
XLogP4.18
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 152777411
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
(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-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one
CID 135962008
2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 152755136
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
(2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-1-hydroxy-3-oxo-3-(2,4,5-trifluorophenyl)prop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
CID 135850874
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one (CID 135962001) is (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one is O=C(/C(=C(/O)c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1)c1ccc(C(O)CO)cc1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one?
The InChIKey is REHXFWAMANPQCK-LNVKXUELSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c25-16-9-15(10-17(26)11-16)23(32)21(24-27-18-3-1-2-4-19(18)28-24)22(31)14-7-5-13(6-8-14)20(30)12-29/h1-11,20,29-30,32H,12H2,(H,27,28)/b23-21-.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one has a molecular weight of 436.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 135962001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).