3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile

C20H17NO2 — CID 42628138

IUPAC3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C20H17NO2/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyUCRVGESFPVIBIG-QGZVFWFLSA-N
MW303.36 g/mol
LogP4.10
Rot. Bonds3

About 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile

3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile (PubChem CID 42628138) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile
PubChem CID42628138
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C20H17NO2/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyUCRVGESFPVIBIG-QGZVFWFLSA-N
XLogP4.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile?
The IUPAC name of 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile (CID 42628138) is 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile.
What is the SMILES notation for 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile?
The canonical SMILES for 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile is COc1ccc([C@H]2CC(=O)C=C(c3cccc(C#N)c3)C2)cc1.
What is the InChIKey of 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile?
The InChIKey is UCRVGESFPVIBIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17NO2/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile?
3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile has a molecular weight of 303.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-(4-methoxyphenyl)-3-oxocyclohexen-1-yl]benzonitrile is sourced from PubChem (CID 42628138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).