6,8-ditert-butyl-3-phenylchromen-2-one

C23H26O2 — CID 26967072

IUPAC6,8-ditert-butyl-3-phenylchromen-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3ccccc3)cc2c1
InChIInChI=1S/C23H26O2/c1-22(2,3)17-12-16-13-18(15-10-8-7-9-11-15)21(24)25-20(16)19(14-17)23(4,5)6/h7-14H,1-6H3
InChIKeyCOTMKLHVBITMAZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP6.05
Rot. Bonds1

About 6,8-ditert-butyl-3-phenylchromen-2-one

6,8-ditert-butyl-3-phenylchromen-2-one (PubChem CID 26967072) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name6,8-ditert-butyl-3-phenylchromen-2-one
PubChem CID26967072
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name6,8-ditert-butyl-3-phenylchromen-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3ccccc3)cc2c1
InChIInChI=1S/C23H26O2/c1-22(2,3)17-12-16-13-18(15-10-8-7-9-11-15)21(24)25-20(16)19(14-17)23(4,5)6/h7-14H,1-6H3
InChIKeyCOTMKLHVBITMAZ-UHFFFAOYSA-N
XLogP6.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,8-ditert-butyl-3-phenylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-8-iodo-3-phenylchromen-2-one
CID 12695316
8-methoxy-3-phenylchromen-2-one
CID 2195449
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
(5,7-ditert-butyl-1-benzofuran-2-yl)methanol
CID 65439941
3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
CID 10022785
3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
CID 10405622
3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
CID 171782308
3-phenylchromen-2-one;hydrochloride
CID 141206894
3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole
CID 159379505
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
CID 11393088
2-(2-oxo-3-phenylchromen-8-yl)acetic acid
CID 10107691

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-phenylchromen-2-one?
The IUPAC name of 6,8-ditert-butyl-3-phenylchromen-2-one (CID 26967072) is 6,8-ditert-butyl-3-phenylchromen-2-one.
What is the SMILES notation for 6,8-ditert-butyl-3-phenylchromen-2-one?
The canonical SMILES for 6,8-ditert-butyl-3-phenylchromen-2-one is CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3ccccc3)cc2c1.
What is the InChIKey of 6,8-ditert-butyl-3-phenylchromen-2-one?
The InChIKey is COTMKLHVBITMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2/c1-22(2,3)17-12-16-13-18(15-10-8-7-9-11-15)21(24)25-20(16)19(14-17)23(4,5)6/h7-14H,1-6H3.
What are the key properties of 6,8-ditert-butyl-3-phenylchromen-2-one?
6,8-ditert-butyl-3-phenylchromen-2-one has a molecular weight of 334.46 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-phenylchromen-2-one is sourced from PubChem (CID 26967072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).