(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one

C23H16BrFN2O — CID 175678303

IUPAC(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O/c24-18-5-3-4-16(14-18)10-13-22(28)23-26-20-6-1-2-7-21(20)27(23)15-17-8-11-19(25)12-9-17/h1-14H,15H2/b13-10+
InChIKeyJTDRCHPXQVJAQF-JLHYYAGUSA-N
MW435.30 g/mol
LogP5.88
Rot. Bonds5

About (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one (PubChem CID 175678303) has the molecular formula C23H16BrFN2O and a molecular weight of 435.30 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
PubChem CID175678303
Molecular FormulaC23H16BrFN2O
Molecular Weight435.30 g/mol
Exact Mass434.04
IUPAC Name(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O/c24-18-5-3-4-16(14-18)10-13-22(28)23-26-20-6-1-2-7-21(20)27(23)15-17-8-11-19(25)12-9-17/h1-14H,15H2/b13-10+
InChIKeyJTDRCHPXQVJAQF-JLHYYAGUSA-N
XLogP5.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 175670538
1-[(4-fluorophenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 5293113
(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
CID 58787460
2-(3-bromophenyl)-1-[(4-bromophenyl)methyl]benzimidazole
CID 17001838
(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248501
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751
(E)-3-[3-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10408900
2-[2-(3-bromophenyl)ethenyl]-1-(2-methylpropyl)benzimidazole
CID 4631571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one (CID 175678303) is (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one?
The InChIKey is JTDRCHPXQVJAQF-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H16BrFN2O/c24-18-5-3-4-16(14-18)10-13-22(28)23-26-20-6-1-2-7-21(20)27(23)15-17-8-11-19(25)12-9-17/h1-14H,15H2/b13-10+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one has a molecular weight of 435.30 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 175678303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).