2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile

C26H22ClN3O2 — CID 13075834

IUPAC2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
SMILESCOc1cc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H22ClN3O2/c1-31-24-16-21(12-13-23(24)32-18-20-10-6-3-7-11-20)26-29-25(27)22(14-15-28)30(26)17-19-8-4-2-5-9-19/h2-13,16H,14,17-18H2,1H3
InChIKeyXXAWDJIUQRSJEQ-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.91
Rot. Bonds8

About 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile

2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile (PubChem CID 13075834) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
PubChem CID13075834
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
SMILESCOc1cc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H22ClN3O2/c1-31-24-16-21(12-13-23(24)32-18-20-10-6-3-7-11-20)26-29-25(27)22(14-15-28)30(26)17-19-8-4-2-5-9-19/h2-13,16H,14,17-18H2,1H3
InChIKeyXXAWDJIUQRSJEQ-UHFFFAOYSA-N
XLogP5.91
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazol-4-yl]acetonitrile
CID 15099395
2-(3-benzyl-5-chloro-2-phenylimidazol-4-yl)acetonitrile
CID 15099388
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 46944561
1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
CID 1356374
3,4-bis[3,4-bis(phenylmethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrole
CID 141383099
4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
CID 57145386
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
[3-benzyl-5-chloro-2-(4-methylphenyl)imidazol-4-yl]methanol
CID 15099345
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
4-(3-methoxy-4-phenylmethoxyphenyl)-2-pyrrol-1-yl-1,3-thiazole
CID 142664701
2-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 39127548
2-(3-methoxy-4-phenylmethoxyphenyl)-4-[4-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]-5-phenyl-1H-imidazole
CID 135473929

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile (CID 13075834) is 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile is COc1cc(-c2nc(Cl)c(CC#N)n2Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile?
The InChIKey is XXAWDJIUQRSJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-31-24-16-21(12-13-23(24)32-18-20-10-6-3-7-11-20)26-29-25(27)22(14-15-28)30(26)17-19-8-4-2-5-9-19/h2-13,16H,14,17-18H2,1H3.
What are the key properties of 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile?
2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile has a molecular weight of 443.93 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 13075834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).