(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile

C20H19NO — CID 101229632

IUPAC(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
SMILESC[C@@H](/C=C\C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO/c1-16(9-8-14-21)19(17-10-4-2-5-11-17)15-20(22)18-12-6-3-7-13-18/h2-13,16,19H,15H2,1H3/b9-8-/t16-,19-/m0/s1
InChIKeyAMMZKSJSKOKDFQ-JCRZBSBLSA-N
MW289.38 g/mol
LogP4.76
Rot. Bonds6

About (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile

(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile (PubChem CID 101229632) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile.

Molecular Properties

Compound Name(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
PubChem CID101229632
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
SMILESC[C@@H](/C=C\C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO/c1-16(9-8-14-21)19(17-10-4-2-5-11-17)15-20(22)18-12-6-3-7-13-18/h2-13,16,19H,15H2,1H3/b9-8-/t16-,19-/m0/s1
InChIKeyAMMZKSJSKOKDFQ-JCRZBSBLSA-N
XLogP4.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
CID 102400621
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524

Frequently Asked Questions

What is the IUPAC name of (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile?
The IUPAC name of (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile (CID 101229632) is (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile.
What is the SMILES notation for (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile?
The canonical SMILES for (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile is C[C@@H](/C=C\C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile?
The InChIKey is AMMZKSJSKOKDFQ-JCRZBSBLSA-N. The full InChI is InChI=1S/C20H19NO/c1-16(9-8-14-21)19(17-10-4-2-5-11-17)15-20(22)18-12-6-3-7-13-18/h2-13,16,19H,15H2,1H3/b9-8-/t16-,19-/m0/s1.
What are the key properties of (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile?
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile has a molecular weight of 289.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile is sourced from PubChem (CID 101229632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).