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

C16H14ClNO — CID 82141770

IUPAC3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
SMILESCOc1ccc(CC(C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C16H14ClNO/c1-19-16-8-7-12(10-15(16)17)9-14(11-18)13-5-3-2-4-6-13/h2-8,10,14H,9H2,1H3
InChIKeyDGZQRLJWAZSKRA-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.20
Rot. Bonds4

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

3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile (PubChem CID 82141770) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
PubChem CID82141770
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
SMILESCOc1ccc(CC(C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C16H14ClNO/c1-19-16-8-7-12(10-15(16)17)9-14(11-18)13-5-3-2-4-6-13/h2-8,10,14H,9H2,1H3
InChIKeyDGZQRLJWAZSKRA-UHFFFAOYSA-N
XLogP4.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
CID 82140135
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792
2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551
2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
CID 82141675
2-(3-chloro-4-methoxyphenyl)-3-phenylbutanenitrile
CID 82140224
2-(3-chlorophenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141531
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile (CID 82141770) is 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile is COc1ccc(CC(C#N)c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile?
The InChIKey is DGZQRLJWAZSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-19-16-8-7-12(10-15(16)17)9-14(11-18)13-5-3-2-4-6-13/h2-8,10,14H,9H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile?
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile has a molecular weight of 271.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile is sourced from PubChem (CID 82141770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).