1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole

C28H21Cl2N3O2 — CID 46701004

IUPAC1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ncc(Cl)cc2Cl)c1OCc1ccccc1
InChIInChI=1S/C28H21Cl2N3O2/c1-34-25-13-7-10-20(27(25)35-18-19-8-3-2-4-9-19)14-15-26-32-23-11-5-6-12-24(23)33(26)28-22(30)16-21(29)17-31-28/h2-17H,18H2,1H3/b15-14+
InChIKeyZKUCZXBLIXXNJY-CCEZHUSRSA-N
MW502.40 g/mol
LogP7.49
Rot. Bonds7

About 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole

1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole (PubChem CID 46701004) has the molecular formula C28H21Cl2N3O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole
PubChem CID46701004
Molecular FormulaC28H21Cl2N3O2
Molecular Weight502.40 g/mol
Exact Mass501.10
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ncc(Cl)cc2Cl)c1OCc1ccccc1
InChIInChI=1S/C28H21Cl2N3O2/c1-34-25-13-7-10-20(27(25)35-18-19-8-3-2-4-9-19)14-15-26-32-23-11-5-6-12-24(23)33(26)28-22(30)16-21(29)17-31-28/h2-17H,18H2,1H3/b15-14+
InChIKeyZKUCZXBLIXXNJY-CCEZHUSRSA-N
XLogP7.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
CID 58477815
1-(5-bromopyrimidin-2-yl)-2-[2-(2,3-dimethoxyphenyl)ethenyl]benzimidazole
CID 91453105
3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
2-[2-(2-methoxyphenyl)ethenyl]-1-(2-phenylethyl)benzimidazole
CID 3728738
6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
CID 46701080
2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
CID 76798464
2-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-4-fluorobenzonitrile
CID 142789293
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
CID 46701484
6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 141329500
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-pyridazin-3-ylbenzimidazole
CID 141329504
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
CID 46701078

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole (CID 46701004) is 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole is COc1cccc(/C=C/c2nc3ccccc3n2-c2ncc(Cl)cc2Cl)c1OCc1ccccc1.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole?
The InChIKey is ZKUCZXBLIXXNJY-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2/c1-34-25-13-7-10-20(27(25)35-18-19-8-3-2-4-9-19)14-15-26-32-23-11-5-6-12-24(23)33(26)28-22(30)16-21(29)17-31-28/h2-17H,18H2,1H3/b15-14+.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole?
1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole has a molecular weight of 502.40 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 46701004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).