3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

C23H19NO3 — CID 2732542

IUPAC3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)cc2O)cc1
InChIInChI=1S/C23H19NO3/c1-14-7-10-16(11-8-14)24-21(17-5-3-4-6-18(17)23(24)27)22(26)19-12-9-15(2)13-20(19)25/h3-13,21,25H,1-2H3
InChIKeyFLAFYDYFWBQMCJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.59
Rot. Bonds3

About 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 2732542) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID2732542
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)cc2O)cc1
InChIInChI=1S/C23H19NO3/c1-14-7-10-16(11-8-14)24-21(17-5-3-4-6-18(17)23(24)27)22(26)19-12-9-15(2)13-20(19)25/h3-13,21,25H,1-2H3
InChIKeyFLAFYDYFWBQMCJ-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (CID 2732542) is 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)cc2O)cc1.
What is the InChIKey of 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is FLAFYDYFWBQMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-14-7-10-16(11-8-14)24-21(17-5-3-4-6-18(17)23(24)27)22(26)19-12-9-15(2)13-20(19)25/h3-13,21,25H,1-2H3.
What are the key properties of 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 357.41 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methylbenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 2732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).