3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile

C16H12ClNO2 — CID 103760387

IUPAC3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c1-11-5-6-12(9-18)7-16(11)20-10-15(19)13-3-2-4-14(17)8-13/h2-8H,10H2,1H3
InChIKeyUZNMNFAQSSNQAV-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.78
Rot. Bonds4

About 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile

3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile (PubChem CID 103760387) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
PubChem CID103760387
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c1-11-5-6-12(9-18)7-16(11)20-10-15(19)13-3-2-4-14(17)8-13/h2-8H,10H2,1H3
InChIKeyUZNMNFAQSSNQAV-UHFFFAOYSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495
4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 113256525
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
1-(3-chlorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413925
3-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475839
2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 114323709

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile (CID 103760387) is 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The InChIKey is UZNMNFAQSSNQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-11-5-6-12(9-18)7-16(11)20-10-15(19)13-3-2-4-14(17)8-13/h2-8H,10H2,1H3.
What are the key properties of 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile?
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile is sourced from PubChem (CID 103760387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).