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

C17H14O5 — CID 11565635

IUPAC4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C17H14O5/c1-20-11-4-5-12-13(9-17(19)22-16(12)8-11)10-3-6-15(21-2)14(18)7-10/h3-9,18H,1-2H3
InChIKeyPKSOMPADBKTXIN-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.18
Rot. Bonds3

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

4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one (PubChem CID 11565635) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
PubChem CID11565635
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C17H14O5/c1-20-11-4-5-12-13(9-17(19)22-16(12)8-11)10-3-6-15(21-2)14(18)7-10/h3-9,18H,1-2H3
InChIKeyPKSOMPADBKTXIN-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)-7-methoxychromen-2-one?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one (CID 11565635) is 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one is COc1ccc2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
The InChIKey is PKSOMPADBKTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-11-4-5-12-13(9-17(19)22-16(12)8-11)10-3-6-15(21-2)14(18)7-10/h3-9,18H,1-2H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one?
4-(3-hydroxy-4-methoxyphenyl)-7-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)-7-methoxychromen-2-one is sourced from PubChem (CID 11565635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).