4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile

C28H22N2O2 — CID 10621934

IUPAC4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile
SMILESCOc1cc(Cc2ccc(C#N)cc2)c(OC)c2c(Cc3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H22N2O2/c1-31-26-16-24(15-20-8-12-22(18-30)13-9-20)28(32-2)27-23(4-3-5-25(26)27)14-19-6-10-21(17-29)11-7-19/h3-13,16H,14-15H2,1-2H3
InChIKeyWCQJSHWUBHIVCH-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.78
Rot. Bonds6

About 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile

4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile (PubChem CID 10621934) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile
PubChem CID10621934
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile
SMILESCOc1cc(Cc2ccc(C#N)cc2)c(OC)c2c(Cc3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H22N2O2/c1-31-26-16-24(15-20-8-12-22(18-30)13-9-20)28(32-2)27-23(4-3-5-25(26)27)14-19-6-10-21(17-29)11-7-19/h3-13,16H,14-15H2,1-2H3
InChIKeyWCQJSHWUBHIVCH-UHFFFAOYSA-N
XLogP5.78
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile
CID 134322082
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60889745
2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
CID 170289973
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60888801
4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
CID 119123274
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
CID 11771002
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776289

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile (CID 10621934) is 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile is COc1cc(Cc2ccc(C#N)cc2)c(OC)c2c(Cc3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile?
The InChIKey is WCQJSHWUBHIVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-31-26-16-24(15-20-8-12-22(18-30)13-9-20)28(32-2)27-23(4-3-5-25(26)27)14-19-6-10-21(17-29)11-7-19/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile?
4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10621934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).