3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C33H23FO8 — CID 54708507

IUPAC3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc(F)cc1
InChIInChI=1S/C33H23FO8/c1-39-24-15-10-18(16-19(24)17-40-21-13-11-20(34)12-14-21)27(28-30(35)22-6-2-4-8-25(22)41-32(28)37)29-31(36)23-7-3-5-9-26(23)42-33(29)38/h2-16,27,35-36H,17H2,1H3
InChIKeyCRKZDQWNXACEGU-UHFFFAOYSA-N
MW566.54 g/mol
LogP6.22
Rot. Bonds7

About 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54708507) has the molecular formula C33H23FO8 and a molecular weight of 566.54 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54708507
Molecular FormulaC33H23FO8
Molecular Weight566.54 g/mol
Exact Mass566.14
IUPAC Name3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc(F)cc1
InChIInChI=1S/C33H23FO8/c1-39-24-15-10-18(16-19(24)17-40-21-13-11-20(34)12-14-21)27(28-30(35)22-6-2-4-8-25(22)41-32(28)37)29-31(36)23-7-3-5-9-26(23)42-33(29)38/h2-16,27,35-36H,17H2,1H3
InChIKeyCRKZDQWNXACEGU-UHFFFAOYSA-N
XLogP6.22
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-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 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54708507) is 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc(F)cc1.
What is the InChIKey of 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is CRKZDQWNXACEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FO8/c1-39-24-15-10-18(16-19(24)17-40-21-13-11-20(34)12-14-21)27(28-30(35)22-6-2-4-8-25(22)41-32(28)37)29-31(36)23-7-3-5-9-26(23)42-33(29)38/h2-16,27,35-36H,17H2,1H3.
What are the key properties of 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 566.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54708507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).