3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

C22H17NO4 — CID 21178174

IUPAC3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(O)ccc2O)cc1
InChIInChI=1S/C22H17NO4/c1-13-6-8-14(9-7-13)23-20(16-4-2-3-5-17(16)22(23)27)21(26)18-12-15(24)10-11-19(18)25/h2-12,20,24-25H,1H3
InChIKeyLRUCNDJIDJRIIB-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.99
Rot. Bonds3

About 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 21178174) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID21178174
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(O)ccc2O)cc1
InChIInChI=1S/C22H17NO4/c1-13-6-8-14(9-7-13)23-20(16-4-2-3-5-17(16)22(23)27)21(26)18-12-15(24)10-11-19(18)25/h2-12,20,24-25H,1H3
InChIKeyLRUCNDJIDJRIIB-UHFFFAOYSA-N
XLogP3.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 94673270
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977
2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071198
(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007397
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
2-(2-fluoro-5-methylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 141210836
3-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845714
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
2-(4-methylphenyl)-3-(3-oxo-1,2-dihydroinden-2-yl)-3H-isoindol-1-one
CID 132597816
(3R)-3-hydroxy-2-propanoyl-3H-isoindol-1-one
CID 102270408

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (CID 21178174) is 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(O)ccc2O)cc1.
What is the InChIKey of 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is LRUCNDJIDJRIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-13-6-8-14(9-7-13)23-20(16-4-2-3-5-17(16)22(23)27)21(26)18-12-15(24)10-11-19(18)25/h2-12,20,24-25H,1H3.
What are the key properties of 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 359.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 21178174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).