3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile

C17H14ClNO — CID 93476656

IUPAC3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
SMILESCC(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H14ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,17H,10H2,1H3/t17-/m1/s1
InChIKeyWRFZHBDIMXEUTQ-QGZVFWFLSA-N
MW283.76 g/mol
LogP4.13
Rot. Bonds4

About 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile

3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile (PubChem CID 93476656) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
PubChem CID93476656
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
SMILESCC(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H14ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,17H,10H2,1H3/t17-/m1/s1
InChIKeyWRFZHBDIMXEUTQ-QGZVFWFLSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
CID 59846818
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
2-(4-chlorophenyl)-N-(3-cyanophenyl)-3-pyridin-4-ylpropanamide
CID 110296890
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile (CID 93476656) is 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile is CC(=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile?
The InChIKey is WRFZHBDIMXEUTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,17H,10H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile?
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile has a molecular weight of 283.76 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile is sourced from PubChem (CID 93476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).