2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile

C27H21FN2O2 — CID 156788575

IUPAC2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
SMILESN#CC(C#N)CC(C(=O)c1ccc(F)cc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21FN2O2/c28-23-13-11-22(12-14-23)27(32)25(15-19(17-29)18-30)24(20-7-3-1-4-8-20)16-26(31)21-9-5-2-6-10-21/h1-14,19,24-25H,15-16H2
InChIKeyVSZMYACNSQRWRT-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.73
Rot. Bonds9

About 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile

2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile (PubChem CID 156788575) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
PubChem CID156788575
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
SMILESN#CC(C#N)CC(C(=O)c1ccc(F)cc1)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21FN2O2/c28-23-13-11-22(12-14-23)27(32)25(15-19(17-29)18-30)24(20-7-3-1-4-8-20)16-26(31)21-9-5-2-6-10-21/h1-14,19,24-25H,15-16H2
InChIKeyVSZMYACNSQRWRT-UHFFFAOYSA-N
XLogP5.73
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
CID 162349367
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020
2-[(2S,3R,4R)-2-benzoyl-4-(morpholin-4-ylmethyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
CID 98345681
N'-[(1S)-3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]benzohydrazide
CID 53355842
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
CID 101460540
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The IUPAC name of 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile (CID 156788575) is 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile.
What is the SMILES notation for 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The canonical SMILES for 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile is N#CC(C#N)CC(C(=O)c1ccc(F)cc1)C(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
The InChIKey is VSZMYACNSQRWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2/c28-23-13-11-22(12-14-23)27(32)25(15-19(17-29)18-30)24(20-7-3-1-4-8-20)16-26(31)21-9-5-2-6-10-21/h1-14,19,24-25H,15-16H2.
What are the key properties of 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile?
2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile has a molecular weight of 424.48 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile is sourced from PubChem (CID 156788575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).