(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one

C30H32O3 — CID 14528835

IUPAC(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)/C(=C\c1cccc(O)c1)C2c1ccccc1
InChIInChI=1S/C30H32O3/c1-29(2,3)21-17-23-26(20-12-8-7-9-13-20)24(16-19-11-10-14-22(31)15-19)28(32)33-27(23)25(18-21)30(4,5)6/h7-18,26,31H,1-6H3/b24-16-
InChIKeyOJAWFTBYOHRWLW-JLPGSUDCSA-N
MW440.58 g/mol
LogP7.12
Rot. Bonds2

About (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one

(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one (PubChem CID 14528835) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one
PubChem CID14528835
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Name(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)/C(=C\c1cccc(O)c1)C2c1ccccc1
InChIInChI=1S/C30H32O3/c1-29(2,3)21-17-23-26(20-12-8-7-9-13-20)24(16-19-11-10-14-22(31)15-19)28(32)33-27(23)25(18-21)30(4,5)6/h7-18,26,31H,1-6H3/b24-16-
InChIKeyOJAWFTBYOHRWLW-JLPGSUDCSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
CID 158736643
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
CID 143068570
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-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
CID 18508411
(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 102257709
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252

Frequently Asked Questions

What is the IUPAC name of (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one?
The IUPAC name of (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one (CID 14528835) is (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one.
What is the SMILES notation for (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one?
The canonical SMILES for (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)/C(=C\c1cccc(O)c1)C2c1ccccc1.
What is the InChIKey of (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one?
The InChIKey is OJAWFTBYOHRWLW-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H32O3/c1-29(2,3)21-17-23-26(20-12-8-7-9-13-20)24(16-19-11-10-14-22(31)15-19)28(32)33-27(23)25(18-21)30(4,5)6/h7-18,26,31H,1-6H3/b24-16-.
What are the key properties of (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one?
(3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one has a molecular weight of 440.58 g/mol, XLogP of 7.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6,8-ditert-butyl-3-[(3-hydroxyphenyl)methylidene]-4-phenyl-4H-chromen-2-one is sourced from PubChem (CID 14528835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).