(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

C26H21FN2O5 — CID 135461284

IUPAC(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
SMILESCOC1OCC(c2cccc(/C(O)=C(/C(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)c2)O1
InChIInChI=1S/C26H21FN2O5/c1-32-26-33-14-21(34-26)15-6-4-7-16(12-15)23(30)22(24(31)17-8-5-9-18(27)13-17)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,26,30H,14H2,1H3,(H,28,29)/b23-22+
InChIKeyNJRAYWHZWYIKOL-GHVJWSGMSA-N
MW460.46 g/mol
LogP5.03
Rot. Bonds6

About (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

(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 (PubChem CID 135461284) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135461284
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name(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
SMILESCOC1OCC(c2cccc(/C(O)=C(/C(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)c2)O1
InChIInChI=1S/C26H21FN2O5/c1-32-26-33-14-21(34-26)15-6-4-7-16(12-15)23(30)22(24(31)17-8-5-9-18(27)13-17)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,26,30H,14H2,1H3,(H,28,29)/b23-22+
InChIKeyNJRAYWHZWYIKOL-GHVJWSGMSA-N
XLogP5.03
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(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
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-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
(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
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
[(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate
CID 147686752
1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
CID 136577543

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1OCC(c2cccc(/C(O)=C(/C(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)c2)O1.
What is the InChIKey of (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?
The InChIKey is NJRAYWHZWYIKOL-GHVJWSGMSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-32-26-33-14-21(34-26)15-6-4-7-16(12-15)23(30)22(24(31)17-8-5-9-18(27)13-17)25-28-19-10-2-3-11-20(19)29-25/h2-13,21,26,30H,14H2,1H3,(H,28,29)/b23-22+.
What are the key properties of (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?
(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 has a molecular weight of 460.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135461284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).