5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one

C17H14O6 — CID 14159730

IUPAC5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
SMILESCOc1cc(O)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C17H14O6/c1-21-10-6-13(19)17-11(8-16(20)23-15(17)7-10)9-3-4-14(22-2)12(18)5-9/h3-8,18-19H,1-2H3
InChIKeyXFJIBWUKHVUGHD-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.89
Rot. Bonds3

About 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one

5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one (PubChem CID 14159730) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
PubChem CID14159730
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
SMILESCOc1cc(O)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C17H14O6/c1-21-10-6-13(19)17-11(8-16(20)23-15(17)7-10)9-3-4-14(22-2)12(18)5-9/h3-8,18-19H,1-2H3
InChIKeyXFJIBWUKHVUGHD-UHFFFAOYSA-N
XLogP2.89
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
The IUPAC name of 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one (CID 14159730) is 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
The canonical SMILES for 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one is COc1cc(O)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1.
What is the InChIKey of 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
The InChIKey is XFJIBWUKHVUGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-10-6-13(19)17-11(8-16(20)23-15(17)7-10)9-3-4-14(22-2)12(18)5-9/h3-8,18-19H,1-2H3.
What are the key properties of 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one has a molecular weight of 314.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one is sourced from PubChem (CID 14159730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).