(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

C26H25NO3 — CID 94673270

IUPAC(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H]2C(=O)c2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C26H25NO3/c1-16-9-12-18(13-10-16)27-23(19-7-5-6-8-20(19)25(27)30)24(29)21-15-17(26(2,3)4)11-14-22(21)28/h5-15,23,28H,1-4H3/t23-/m1/s1
InChIKeyWJFHGVNDZKUVSE-HSZRJFAPSA-N
MW399.49 g/mol
LogP5.58
Rot. Bonds3

About (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one

(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 94673270) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID94673270
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H]2C(=O)c2cc(C(C)(C)C)ccc2O)cc1
InChIInChI=1S/C26H25NO3/c1-16-9-12-18(13-10-16)27-23(19-7-5-6-8-20(19)25(27)30)24(29)21-15-17(26(2,3)4)11-14-22(21)28/h5-15,23,28H,1-4H3/t23-/m1/s1
InChIKeyWJFHGVNDZKUVSE-HSZRJFAPSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 21178174
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007397
2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071198
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596837
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977
2-(4-methylphenyl)-3-(3-oxo-1,2-dihydroinden-2-yl)-3H-isoindol-1-one
CID 132597816
2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
CID 59395003
3-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845714

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one (CID 94673270) is (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3[C@@H]2C(=O)c2cc(C(C)(C)C)ccc2O)cc1.
What is the InChIKey of (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is WJFHGVNDZKUVSE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25NO3/c1-16-9-12-18(13-10-16)27-23(19-7-5-6-8-20(19)25(27)30)24(29)21-15-17(26(2,3)4)11-14-22(21)28/h5-15,23,28H,1-4H3/t23-/m1/s1.
What are the key properties of (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one?
(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 399.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 94673270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).