4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one

C24H20O5 — CID 6540228

IUPAC4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(CO)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H20O5/c1-27-19-11-21(28-2)24-20(13-23(26)29-22(24)12-19)18-5-3-4-17(10-18)16-8-6-15(14-25)7-9-16/h3-13,25H,14H2,1-2H3
InChIKeyLOHKJPFVBOLKSF-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.64
Rot. Bonds5

About 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one

4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540228) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540228
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(CO)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C24H20O5/c1-27-19-11-21(28-2)24-20(13-23(26)29-22(24)12-19)18-5-3-4-17(10-18)16-8-6-15(14-25)7-9-16/h3-13,25H,14H2,1-2H3
InChIKeyLOHKJPFVBOLKSF-UHFFFAOYSA-N
XLogP4.64
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one (CID 6540228) is 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(-c4ccc(CO)cc4)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is LOHKJPFVBOLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-27-19-11-21(28-2)24-20(13-23(26)29-22(24)12-19)18-5-3-4-17(10-18)16-8-6-15(14-25)7-9-16/h3-13,25H,14H2,1-2H3.
What are the key properties of 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 388.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(hydroxymethyl)phenyl]phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).