3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one

C16H11ClO3 — CID 5393180

IUPAC3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3
InChIKeyXHEYZPULKRBNFS-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.13
Rot. Bonds1

About 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one

3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 5393180) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID5393180
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3
InChIKeyXHEYZPULKRBNFS-UHFFFAOYSA-N
XLogP4.13
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one (CID 5393180) is 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is XHEYZPULKRBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 286.71 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).