3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile

C20H22ClNO — CID 82140135

IUPAC3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(C#N)Cc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO/c1-20(2,3)17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(23-4)18(21)12-15/h5-10,12,16H,11H2,1-4H3
InChIKeyOQRDCHXCNZCILB-UHFFFAOYSA-N
MW327.86 g/mol
LogP5.50
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile

3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile (PubChem CID 82140135) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
PubChem CID82140135
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(C#N)Cc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C20H22ClNO/c1-20(2,3)17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(23-4)18(21)12-15/h5-10,12,16H,11H2,1-4H3
InChIKeyOQRDCHXCNZCILB-UHFFFAOYSA-N
XLogP5.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137
2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
CID 82141675
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)propanenitrile
CID 82092833
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
CID 82129305
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile (CID 82140135) is 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile is COc1ccc(C(C#N)Cc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile?
The InChIKey is OQRDCHXCNZCILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-20(2,3)17-8-5-14(6-9-17)11-16(13-22)15-7-10-19(23-4)18(21)12-15/h5-10,12,16H,11H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile?
3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile has a molecular weight of 327.86 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 82140135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).