2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile

C27H22N2O2 — CID 59877510

IUPAC2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile
SMILESCOc1ccccc1-c1cc(C(OCc2ccccc2)c2cccnc2)ccc1C#N
InChIInChI=1S/C27H22N2O2/c1-30-26-12-6-5-11-24(26)25-16-21(13-14-22(25)17-28)27(23-10-7-15-29-18-23)31-19-20-8-3-2-4-9-20/h2-16,18,27H,19H2,1H3
InChIKeyUJFRWNBPCJZJCV-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.94
Rot. Bonds7

About 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile

2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile (PubChem CID 59877510) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile
PubChem CID59877510
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile
SMILESCOc1ccccc1-c1cc(C(OCc2ccccc2)c2cccnc2)ccc1C#N
InChIInChI=1S/C27H22N2O2/c1-30-26-12-6-5-11-24(26)25-16-21(13-14-22(25)17-28)27(23-10-7-15-29-18-23)31-19-20-8-3-2-4-9-20/h2-16,18,27H,19H2,1H3
InChIKeyUJFRWNBPCJZJCV-UHFFFAOYSA-N
XLogP5.94
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
CID 142093914
2-naphthalen-2-yl-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 142094131
4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
CID 142093896
4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
CID 70132734
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132816
2-methoxy-4-(pyridin-3-yloxymethyl)benzonitrile
CID 106794520
benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate
CID 168984636
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile?
The IUPAC name of 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile (CID 59877510) is 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile is COc1ccccc1-c1cc(C(OCc2ccccc2)c2cccnc2)ccc1C#N.
What is the InChIKey of 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile?
The InChIKey is UJFRWNBPCJZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-30-26-12-6-5-11-24(26)25-16-21(13-14-22(25)17-28)27(23-10-7-15-29-18-23)31-19-20-8-3-2-4-9-20/h2-16,18,27H,19H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile?
2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 59877510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).