(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C29H21ClN2O2 — CID 10600234

IUPAC(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)nc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1
InChIInChI=1S/C29H21ClN2O2/c1-34-25-15-7-20(8-16-25)9-18-28(33)22-12-17-27-26(19-22)31-29(21-10-13-23(30)14-11-21)32(27)24-5-3-2-4-6-24/h2-19H,1H3/b18-9+
InChIKeySBUYCFMADFGQQE-GIJQJNRQSA-N
MW464.95 g/mol
LogP7.25
Rot. Bonds6

About (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 10600234) has the molecular formula C29H21ClN2O2 and a molecular weight of 464.95 g/mol. Its IUPAC name is (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID10600234
Molecular FormulaC29H21ClN2O2
Molecular Weight464.95 g/mol
Exact Mass464.13
IUPAC Name(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)nc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1
InChIInChI=1S/C29H21ClN2O2/c1-34-25-15-7-20(8-16-25)9-18-28(33)22-12-17-27-26(19-22)31-29(21-10-13-23(30)14-11-21)32(27)24-5-3-2-4-6-24/h2-19H,1H3/b18-9+
InChIKeySBUYCFMADFGQQE-GIJQJNRQSA-N
XLogP7.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 57.25
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

1-(4-chlorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 19353947
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
1-(4-chlorophenyl)-2-(3-methoxyphenyl)benzimidazole
CID 134816857
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
CID 10052375
(E)-3-[3-[1-(4-chlorophenyl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10362929
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
2-(3,4-dimethylphenyl)-6-methoxy-1-phenylbenzimidazole
CID 19354019
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 10600234) is (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)nc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1.
What is the InChIKey of (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SBUYCFMADFGQQE-GIJQJNRQSA-N. The full InChI is InChI=1S/C29H21ClN2O2/c1-34-25-15-7-20(8-16-25)9-18-28(33)22-12-17-27-26(19-22)31-29(21-10-13-23(30)14-11-21)32(27)24-5-3-2-4-6-24/h2-19H,1H3/b18-9+.
What are the key properties of (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 464.95 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10600234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).