3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one

C16H11ClO4 — CID 5398220

IUPAC3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one
SMILESCc1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO4/c1-8-13(9-2-4-10(17)5-3-9)14(19)11-6-7-12(18)15(20)16(11)21-8/h2-7,18,20H,1H3
InChIKeyRNAXLLWSKZYSFR-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.83
Rot. Bonds1

About 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one

3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one (PubChem CID 5398220) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one
PubChem CID5398220
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one
SMILESCc1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO4/c1-8-13(9-2-4-10(17)5-3-9)14(19)11-6-7-12(18)15(20)16(11)21-8/h2-7,18,20H,1H3
InChIKeyRNAXLLWSKZYSFR-UHFFFAOYSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one (CID 5398220) is 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one is Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one?
The InChIKey is RNAXLLWSKZYSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c1-8-13(9-2-4-10(17)5-3-9)14(19)11-6-7-12(18)15(20)16(11)21-8/h2-7,18,20H,1H3.
What are the key properties of 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one?
3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one has a molecular weight of 302.71 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,8-dihydroxy-2-methylchromen-4-one is sourced from PubChem (CID 5398220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).