3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile

C17H14ClNO2 — CID 43334299

IUPAC3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C)cc1C(C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c1-11-6-7-16(21-2)14(8-11)15(10-19)17(20)12-4-3-5-13(18)9-12/h3-9,15H,1-2H3
InChIKeyQBZSKQHEKCZLHV-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.15
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile

3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile (PubChem CID 43334299) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
PubChem CID43334299
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C)cc1C(C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c1-11-6-7-16(21-2)14(8-11)15(10-19)17(20)12-4-3-5-13(18)9-12/h3-9,15H,1-2H3
InChIKeyQBZSKQHEKCZLHV-UHFFFAOYSA-N
XLogP4.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
1-(3-chlorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413925
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile (CID 43334299) is 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile is COc1ccc(C)cc1C(C#N)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
The InChIKey is QBZSKQHEKCZLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-6-7-16(21-2)14(8-11)15(10-19)17(20)12-4-3-5-13(18)9-12/h3-9,15H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile?
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile has a molecular weight of 299.76 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).