2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one

C13H15ClO2 — CID 114672894

IUPAC2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one
SMILESCC(C)(C)C1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)12-7-10(15)9-6-8(14)4-5-11(9)16-12/h4-6,12H,7H2,1-3H3
InChIKeyXYSXMHAOVSDSRQ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.72
Rot. Bonds

About 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one

2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one (PubChem CID 114672894) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one
PubChem CID114672894
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one
SMILESCC(C)(C)C1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C13H15ClO2/c1-13(2,3)12-7-10(15)9-6-8(14)4-5-11(9)16-12/h4-6,12H,7H2,1-3H3
InChIKeyXYSXMHAOVSDSRQ-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-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

6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
CID 114673000
2-(2-tert-butyl-4-oxo-2,3-dihydrochromen-6-yl)propanoic acid
CID 12769816
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
2-(6-chloro-4-oxo-2,3-dihydrochromen-2-yl)acetic acid
CID 59766136
6-chloro-2-(3,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 106534728
6-chloro-2-(3,4-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672781
4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672988
6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672943
6-chloro-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672978
6-chloro-2-(3-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114672657
6-chloro-2-(3-chloro-2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672674

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one?
The IUPAC name of 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one (CID 114672894) is 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one is CC(C)(C)C1CC(=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one?
The InChIKey is XYSXMHAOVSDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2,3)12-7-10(15)9-6-8(14)4-5-11(9)16-12/h4-6,12H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one?
2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one has a molecular weight of 238.71 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114672894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).