2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile

C17H16ClNO — CID 82140224

IUPAC2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
SMILESCOc1ccc(C(C#N)C(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClNO/c1-12(13-6-4-3-5-7-13)15(11-19)14-8-9-17(20-2)16(18)10-14/h3-10,12,15H,1-2H3
InChIKeySVGZODNZVCFFTO-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile

2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile (PubChem CID 82140224) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
PubChem CID82140224
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
SMILESCOc1ccc(C(C#N)C(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClNO/c1-12(13-6-4-3-5-7-13)15(11-19)14-8-9-17(20-2)16(18)10-14/h3-10,12,15H,1-2H3
InChIKeySVGZODNZVCFFTO-UHFFFAOYSA-N
XLogP4.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
2-(3-chloro-4-methoxyphenyl)-2-cyclohexylacetonitrile
CID 82091396
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
2-(3-chloro-4-methoxyphenyl)-3-methylbutanal
CID 82081027
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
(1R,2S)-1-(3-chloro-4-methoxyphenyl)propane-1,2-diol
CID 10353281
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
CID 83928523

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile (CID 82140224) is 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile is COc1ccc(C(C#N)C(C)c2ccccc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile?
The InChIKey is SVGZODNZVCFFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12(13-6-4-3-5-7-13)15(11-19)14-8-9-17(20-2)16(18)10-14/h3-10,12,15H,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile?
2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile has a molecular weight of 285.77 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile is sourced from PubChem (CID 82140224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).