3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one

C23H26O3 — CID 10405622

IUPAC3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
SMILESCC(C)(C)c1cc(-c2cc3ccccc3oc2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26O3/c1-22(2,3)15-12-16(20(24)18(13-15)23(4,5)6)17-11-14-9-7-8-10-19(14)26-21(17)25/h7-13,24H,1-6H3
InChIKeyPGJROOVOXFRAII-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.76
Rot. Bonds1

About 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one

3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one (PubChem CID 10405622) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
PubChem CID10405622
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
SMILESCC(C)(C)c1cc(-c2cc3ccccc3oc2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26O3/c1-22(2,3)15-12-16(20(24)18(13-15)23(4,5)6)17-11-14-9-7-8-10-19(14)26-21(17)25/h7-13,24H,1-6H3
InChIKeyPGJROOVOXFRAII-UHFFFAOYSA-N
XLogP5.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
CID 10022785
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
N-[2-(2-oxochromen-3-yl)phenyl]acetamide
CID 164684022
5-(1-benzofuran-2-yl)-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 11962643
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
6,8-ditert-butyl-3-phenylchromen-2-one
CID 26967072
3-phenylchromen-2-one;hydrochloride
CID 141206894
4-(2-oxochromen-3-yl)benzoate
CID 4249737
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
2,4-ditert-butyl-6-(2-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenol
CID 137286554
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one?
The IUPAC name of 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one (CID 10405622) is 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one?
The canonical SMILES for 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one is CC(C)(C)c1cc(-c2cc3ccccc3oc2=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one?
The InChIKey is PGJROOVOXFRAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-22(2,3)15-12-16(20(24)18(13-15)23(4,5)6)17-11-14-9-7-8-10-19(14)26-21(17)25/h7-13,24H,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one?
3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one has a molecular weight of 350.46 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one is sourced from PubChem (CID 10405622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).