3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one

C15H9ClO4 — CID 21270142

IUPAC3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one
SMILESO=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIInChI=1S/C15H9ClO4/c16-9-3-1-2-8(6-9)11-7-20-15-10(13(11)18)4-5-12(17)14(15)19/h1-7,17,19H
InChIKeyKGASEMKSFXQPPD-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.52
Rot. Bonds1

About 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one

3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one (PubChem CID 21270142) has the molecular formula C15H9ClO4 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one
PubChem CID21270142
Molecular FormulaC15H9ClO4
Molecular Weight288.69 g/mol
Exact Mass288.02
IUPAC Name3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one
SMILESO=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIInChI=1S/C15H9ClO4/c16-9-3-1-2-8(6-9)11-7-20-15-10(13(11)18)4-5-12(17)14(15)19/h1-7,17,19H
InChIKeyKGASEMKSFXQPPD-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.52
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-(3-chlorophenyl)-7,8-dihydroxychromen-4-one?
The IUPAC name of 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one (CID 21270142) is 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one is O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12.
What is the InChIKey of 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one?
The InChIKey is KGASEMKSFXQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO4/c16-9-3-1-2-8(6-9)11-7-20-15-10(13(11)18)4-5-12(17)14(15)19/h1-7,17,19H.
What are the key properties of 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one?
3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one has a molecular weight of 288.69 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7,8-dihydroxychromen-4-one is sourced from PubChem (CID 21270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).