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

C24H19FN2O2 — CID 175670562

IUPAC(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O2/c1-29-20-13-8-17(9-14-20)10-15-23(28)24-26-21-4-2-3-5-22(21)27(24)16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3/b15-10+
InChIKeyQJRDROVJKOQIFD-XNTDXEJSSA-N
MW386.43 g/mol
LogP5.13
Rot. Bonds6

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

(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 175670562) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID175670562
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O2/c1-29-20-13-8-17(9-14-20)10-15-23(28)24-26-21-4-2-3-5-22(21)27(24)16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3/b15-10+
InChIKeyQJRDROVJKOQIFD-XNTDXEJSSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
CID 175678303
(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248501
2-(3,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]benzimidazole
CID 20930563
1-[(4-fluorophenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 5293113
N-(4-fluorophenyl)-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032599
(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 175670538
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242774

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 175670562) is (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QJRDROVJKOQIFD-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H19FN2O2/c1-29-20-13-8-17(9-14-20)10-15-23(28)24-26-21-4-2-3-5-22(21)27(24)16-18-6-11-19(25)12-7-18/h2-15H,16H2,1H3/b15-10+.
What are the key properties of (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 386.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175670562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).