3-benzoyl-8-bromo-6-chlorochromen-2-one

C16H8BrClO3 — CID 56642650

IUPAC3-benzoyl-8-bromo-6-chlorochromen-2-one
SMILESO=C(c1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C16H8BrClO3/c17-13-8-11(18)6-10-7-12(16(20)21-15(10)13)14(19)9-4-2-1-3-5-9/h1-8H
InChIKeyVECYJYHQSRNPJE-UHFFFAOYSA-N
MW363.59 g/mol
LogP4.44
Rot. Bonds2

About 3-benzoyl-8-bromo-6-chlorochromen-2-one

3-benzoyl-8-bromo-6-chlorochromen-2-one (PubChem CID 56642650) has the molecular formula C16H8BrClO3 and a molecular weight of 363.59 g/mol. Its IUPAC name is 3-benzoyl-8-bromo-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-benzoyl-8-bromo-6-chlorochromen-2-one
PubChem CID56642650
Molecular FormulaC16H8BrClO3
Molecular Weight363.59 g/mol
Exact Mass361.93
IUPAC Name3-benzoyl-8-bromo-6-chlorochromen-2-one
SMILESO=C(c1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C16H8BrClO3/c17-13-8-11(18)6-10-7-12(16(20)21-15(10)13)14(19)9-4-2-1-3-5-9/h1-8H
InChIKeyVECYJYHQSRNPJE-UHFFFAOYSA-N
XLogP4.44
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-8-bromo-6-chlorochromen-2-one?
The IUPAC name of 3-benzoyl-8-bromo-6-chlorochromen-2-one (CID 56642650) is 3-benzoyl-8-bromo-6-chlorochromen-2-one.
What is the SMILES notation for 3-benzoyl-8-bromo-6-chlorochromen-2-one?
The canonical SMILES for 3-benzoyl-8-bromo-6-chlorochromen-2-one is O=C(c1ccccc1)c1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of 3-benzoyl-8-bromo-6-chlorochromen-2-one?
The InChIKey is VECYJYHQSRNPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClO3/c17-13-8-11(18)6-10-7-12(16(20)21-15(10)13)14(19)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3-benzoyl-8-bromo-6-chlorochromen-2-one?
3-benzoyl-8-bromo-6-chlorochromen-2-one has a molecular weight of 363.59 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-8-bromo-6-chlorochromen-2-one is sourced from PubChem (CID 56642650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).