2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile

C18H17Cl2NO — CID 82141675

IUPAC2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
SMILESCCc1cc(CC(C#N)c2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C18H17Cl2NO/c1-3-13-8-12(4-7-18(13)22-2)9-15(11-21)14-5-6-16(19)17(20)10-14/h4-8,10,15H,3,9H2,1-2H3
InChIKeySXTRKEIOOUCGHS-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.41
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile

2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile (PubChem CID 82141675) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
PubChem CID82141675
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
SMILESCCc1cc(CC(C#N)c2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C18H17Cl2NO/c1-3-13-8-12(4-7-18(13)22-2)9-15(11-21)14-5-6-16(19)17(20)10-14/h4-8,10,15H,3,9H2,1-2H3
InChIKeySXTRKEIOOUCGHS-UHFFFAOYSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
CID 82140135
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
2-(3-chlorophenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141531
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
CID 82137906
1-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 61081992
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile (CID 82141675) is 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile is CCc1cc(CC(C#N)c2ccc(Cl)c(Cl)c2)ccc1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile?
The InChIKey is SXTRKEIOOUCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-3-13-8-12(4-7-18(13)22-2)9-15(11-21)14-5-6-16(19)17(20)10-14/h4-8,10,15H,3,9H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile?
2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile has a molecular weight of 334.25 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 82141675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).