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

C17H14O5 — CID 53237659

IUPAC4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3cccc(OC)c23)cc1O
InChIInChI=1S/C17H14O5/c1-20-13-7-6-10(8-12(13)18)11-9-16(19)22-15-5-3-4-14(21-2)17(11)15/h3-9,18H,1-2H3
InChIKeyKNCCQWCGFMVNTG-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.18
Rot. Bonds3

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

4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one (PubChem CID 53237659) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one
PubChem CID53237659
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3cccc(OC)c23)cc1O
InChIInChI=1S/C17H14O5/c1-20-13-7-6-10(8-12(13)18)11-9-16(19)22-15-5-3-4-14(21-2)17(11)15/h3-9,18H,1-2H3
InChIKeyKNCCQWCGFMVNTG-UHFFFAOYSA-N
XLogP3.18
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one (CID 53237659) is 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one is COc1ccc(-c2cc(=O)oc3cccc(OC)c23)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one?
The InChIKey is KNCCQWCGFMVNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-13-7-6-10(8-12(13)18)11-9-16(19)22-15-5-3-4-14(21-2)17(11)15/h3-9,18H,1-2H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one?
4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one has a molecular weight of 298.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one is sourced from PubChem (CID 53237659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).