4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile

C27H18F2N4O3 — CID 11375135

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
InChIInChI=1S/C27H18F2N4O3/c1-33-16-32-14-23(33)26(19-5-2-17(12-30)3-6-19)34-15-21-7-4-18(13-31)10-22(21)20-8-9-24-25(11-20)36-27(28,29)35-24/h2-11,14,16,26H,15H2,1H3
InChIKeyINLXREGCVOSWPR-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.46
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile (PubChem CID 11375135) has the molecular formula C27H18F2N4O3 and a molecular weight of 484.46 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile
PubChem CID11375135
Molecular FormulaC27H18F2N4O3
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
InChIInChI=1S/C27H18F2N4O3/c1-33-16-32-14-23(33)26(19-5-2-17(12-30)3-6-19)34-15-21-7-4-18(13-31)10-22(21)20-8-9-24-25(11-20)36-27(28,29)35-24/h2-11,14,16,26H,15H2,1H3
InChIKeyINLXREGCVOSWPR-UHFFFAOYSA-N
XLogP5.46
TPSA93.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile (CID 11375135) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile?
The InChIKey is INLXREGCVOSWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3/c1-33-16-32-14-23(33)26(19-5-2-17(12-30)3-6-19)34-15-21-7-4-18(13-31)10-22(21)20-8-9-24-25(11-20)36-27(28,29)35-24/h2-11,14,16,26H,15H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile has a molecular weight of 484.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)benzonitrile is sourced from PubChem (CID 11375135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).