4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile

C27H21ClN4O2 — CID 11454168

IUPAC4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)c(Cl)c2)c2cncn2C)c1
InChIInChI=1S/C27H21ClN4O2/c1-32-17-31-15-26(32)27(20-8-9-21(14-30)25(28)12-20)34-16-22-7-6-18(13-29)10-24(22)19-4-3-5-23(11-19)33-2/h3-12,15,17,27H,16H2,1-2H3
InChIKeyGNTDYQGZTXYILN-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.80
Rot. Bonds7

About 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile

4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (PubChem CID 11454168) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
PubChem CID11454168
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)c(Cl)c2)c2cncn2C)c1
InChIInChI=1S/C27H21ClN4O2/c1-32-17-31-15-26(32)27(20-8-9-21(14-30)25(28)12-20)34-16-22-7-6-18(13-29)10-24(22)19-4-3-5-23(11-19)33-2/h3-12,15,17,27H,16H2,1-2H3
InChIKeyGNTDYQGZTXYILN-UHFFFAOYSA-N
XLogP5.80
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (CID 11454168) is 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)c(Cl)c2)c2cncn2C)c1.
What is the InChIKey of 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The InChIKey is GNTDYQGZTXYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-32-17-31-15-26(32)27(20-8-9-21(14-30)25(28)12-20)34-16-22-7-6-18(13-29)10-24(22)19-4-3-5-23(11-19)33-2/h3-12,15,17,27H,16H2,1-2H3.
What are the key properties of 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile has a molecular weight of 468.94 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 11454168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).