2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one

C24H27NO2 — CID 110209375

IUPAC2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one
SMILESCC(=CCN1C(=O)c2ccccc2C1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H27NO2/c1-17(18-11-13-20(14-12-18)19-7-3-2-4-8-19)15-16-25-23(26)21-9-5-6-10-22(21)24(25)27/h5-6,9-15,19,23,26H,2-4,7-8,16H2,1H3
InChIKeyWOKJJVMFTIXPCZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.28
Rot. Bonds4

About 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one

2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 110209375) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID110209375
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one
SMILESCC(=CCN1C(=O)c2ccccc2C1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H27NO2/c1-17(18-11-13-20(14-12-18)19-7-3-2-4-8-19)15-16-25-23(26)21-9-5-6-10-22(21)24(25)27/h5-6,9-15,19,23,26H,2-4,7-8,16H2,1H3
InChIKeyWOKJJVMFTIXPCZ-UHFFFAOYSA-N
XLogP5.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one (CID 110209375) is 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one is CC(=CCN1C(=O)c2ccccc2C1O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is WOKJJVMFTIXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-17(18-11-13-20(14-12-18)19-7-3-2-4-8-19)15-16-25-23(26)21-9-5-6-10-22(21)24(25)27/h5-6,9-15,19,23,26H,2-4,7-8,16H2,1H3.
What are the key properties of 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one?
2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 361.49 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexylphenyl)but-2-enyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 110209375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).