3-benzoyl-6-chlorochromen-2-one

C16H9ClO3 — CID 4133090

IUPAC3-benzoyl-6-chlorochromen-2-one
SMILESO=C(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H9ClO3/c17-12-6-7-14-11(8-12)9-13(16(19)20-14)15(18)10-4-2-1-3-5-10/h1-9H
InChIKeyOLLGFWQKIPAPII-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.68
Rot. Bonds2

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

3-benzoyl-6-chlorochromen-2-one (PubChem CID 4133090) has the molecular formula C16H9ClO3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 3-benzoyl-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-benzoyl-6-chlorochromen-2-one
PubChem CID4133090
Molecular FormulaC16H9ClO3
Molecular Weight284.70 g/mol
Exact Mass284.02
IUPAC Name3-benzoyl-6-chlorochromen-2-one
SMILESO=C(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H9ClO3/c17-12-6-7-14-11(8-12)9-13(16(19)20-14)15(18)10-4-2-1-3-5-10/h1-9H
InChIKeyOLLGFWQKIPAPII-UHFFFAOYSA-N
XLogP3.68
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.68
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-6-chlorochromen-2-one?
The IUPAC name of 3-benzoyl-6-chlorochromen-2-one (CID 4133090) is 3-benzoyl-6-chlorochromen-2-one.
What is the SMILES notation for 3-benzoyl-6-chlorochromen-2-one?
The canonical SMILES for 3-benzoyl-6-chlorochromen-2-one is O=C(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 3-benzoyl-6-chlorochromen-2-one?
The InChIKey is OLLGFWQKIPAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO3/c17-12-6-7-14-11(8-12)9-13(16(19)20-14)15(18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 3-benzoyl-6-chlorochromen-2-one?
3-benzoyl-6-chlorochromen-2-one has a molecular weight of 284.70 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-chlorochromen-2-one is sourced from PubChem (CID 4133090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).