4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one

C24H26N2O2 — CID 174780528

IUPAC4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
SMILESCCC(=O)CC.N#Cc1ccc(CCC(=O)CCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H16N2O.C5H10O/c20-13-17-5-1-15(2-6-17)9-11-19(22)12-10-16-3-7-18(14-21)8-4-16;1-3-5(6)4-2/h1-8H,9-12H2;3-4H2,1-2H3
InChIKeyHTRDHOCAJLLSBI-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.94
Rot. Bonds8

About 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one

4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one (PubChem CID 174780528) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
PubChem CID174780528
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
SMILESCCC(=O)CC.N#Cc1ccc(CCC(=O)CCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H16N2O.C5H10O/c20-13-17-5-1-15(2-6-17)9-11-19(22)12-10-16-3-7-18(14-21)8-4-16;1-3-5(6)4-2/h1-8H,9-12H2;3-4H2,1-2H3
InChIKeyHTRDHOCAJLLSBI-UHFFFAOYSA-N
XLogP4.94
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-(4-cyanophenyl)-N-ethyl-N-methylpropanamide
CID 90748205
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
4-(2-hydroxyethyl)benzonitrile
CID 2800815
N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
CID 33121519
1-(4-phenylphenyl)pentan-3-one
CID 58444061
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-[(4-cyanophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 110483851
methanamine;1-phenylpentan-3-one
CID 167492251

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one?
The IUPAC name of 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one (CID 174780528) is 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one?
The canonical SMILES for 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one is CCC(=O)CC.N#Cc1ccc(CCC(=O)CCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one?
The InChIKey is HTRDHOCAJLLSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O.C5H10O/c20-13-17-5-1-15(2-6-17)9-11-19(22)12-10-16-3-7-18(14-21)8-4-16;1-3-5(6)4-2/h1-8H,9-12H2;3-4H2,1-2H3.
What are the key properties of 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one?
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one has a molecular weight of 374.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one is sourced from PubChem (CID 174780528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).