8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one

C16H13BrO2 — CID 46866067

IUPAC8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one
SMILESCc1cc(Br)c2c(c1)CC(c1ccccc1)C(=O)O2
InChIInChI=1S/C16H13BrO2/c1-10-7-12-9-13(11-5-3-2-4-6-11)16(18)19-15(12)14(17)8-10/h2-8,13H,9H2,1H3
InChIKeyHSHOOKYYIPRYAT-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.00
Rot. Bonds1

About 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one

8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one (PubChem CID 46866067) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one
PubChem CID46866067
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one
SMILESCc1cc(Br)c2c(c1)CC(c1ccccc1)C(=O)O2
InChIInChI=1S/C16H13BrO2/c1-10-7-12-9-13(11-5-3-2-4-6-11)16(18)19-15(12)14(17)8-10/h2-8,13H,9H2,1H3
InChIKeyHSHOOKYYIPRYAT-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one?
The IUPAC name of 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one (CID 46866067) is 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one is Cc1cc(Br)c2c(c1)CC(c1ccccc1)C(=O)O2.
What is the InChIKey of 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one?
The InChIKey is HSHOOKYYIPRYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-10-7-12-9-13(11-5-3-2-4-6-11)16(18)19-15(12)14(17)8-10/h2-8,13H,9H2,1H3.
What are the key properties of 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one?
8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one has a molecular weight of 317.18 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-methyl-3-phenyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 46866067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).