(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one

C24H30O2 — CID 121493103

IUPAC(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCc1ccc([C@@H]2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C
InChIInChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3/t20-/m0/s1
InChIKeyCYHYIIFODCKQNP-FQEVSTJZSA-N
MW350.50 g/mol
LogP5.95
Rot. Bonds1

About (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one

(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one (PubChem CID 121493103) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
PubChem CID121493103
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCc1ccc([C@@H]2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C
InChIInChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3/t20-/m0/s1
InChIKeyCYHYIIFODCKQNP-FQEVSTJZSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
CID 166928805
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
CID 19930567
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252
13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
CID 140585941
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
CID 140997276
5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
CID 137398584
(4-tert-butylphenoxy)-(4-methylphenyl)phosphane;5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one;1-(5,7-ditert-butyl-6-hydroxyspiro[2.5]octan-2-yl)propan-1-one
CID 159783887

Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one (CID 121493103) is (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one is Cc1ccc([C@@H]2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C.
What is the InChIKey of (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is CYHYIIFODCKQNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3/t20-/m0/s1.
What are the key properties of (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one?
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 350.50 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 121493103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).