4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile

C17H12ClNO2 — CID 135368287

IUPAC4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2/c18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13/h1-8H,9-10H2
InChIKeyMHKQVKDKBASBJC-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.06
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile

4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile (PubChem CID 135368287) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
PubChem CID135368287
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2/c18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13/h1-8H,9-10H2
InChIKeyMHKQVKDKBASBJC-UHFFFAOYSA-N
XLogP4.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile (CID 135368287) is 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile is N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile?
The InChIKey is MHKQVKDKBASBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13/h1-8H,9-10H2.
What are the key properties of 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile?
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile has a molecular weight of 297.74 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile is sourced from PubChem (CID 135368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).