2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile

C18H16ClNO — CID 59846818

IUPAC2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
SMILESCC(=O)C(Cc1ccc(CC#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO/c1-13(21)18(16-3-2-4-17(19)12-16)11-15-7-5-14(6-8-15)9-10-20/h2-8,12,18H,9,11H2,1H3
InChIKeyKNXGNJYRNBSLIW-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.32
Rot. Bonds5

About 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile

2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile (PubChem CID 59846818) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
PubChem CID59846818
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
SMILESCC(=O)C(Cc1ccc(CC#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO/c1-13(21)18(16-3-2-4-17(19)12-16)11-15-7-5-14(6-8-15)9-10-20/h2-8,12,18H,9,11H2,1H3
InChIKeyKNXGNJYRNBSLIW-UHFFFAOYSA-N
XLogP4.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
2-(3-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 155375375
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043636
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
acetic acid;2-phenylacetonitrile
CID 67811992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile (CID 59846818) is 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile is CC(=O)C(Cc1ccc(CC#N)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile?
The InChIKey is KNXGNJYRNBSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-13(21)18(16-3-2-4-17(19)12-16)11-15-7-5-14(6-8-15)9-10-20/h2-8,12,18H,9,11H2,1H3.
What are the key properties of 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile?
2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile has a molecular weight of 297.79 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile is sourced from PubChem (CID 59846818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).