4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one

C25H18O6S — CID 121000083

IUPAC4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CC(Cc1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C25H18O6S/c26-22-15-6-1-3-8-19(15)30-24(28)17(22)12-14(21-10-5-11-32-21)13-18-23(27)16-7-2-4-9-20(16)31-25(18)29/h1-11,14,26-27H,12-13H2
InChIKeyDNBABPZHIPFUJQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.94
Rot. Bonds5

About 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one

4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one (PubChem CID 121000083) has the molecular formula C25H18O6S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
PubChem CID121000083
Molecular FormulaC25H18O6S
Molecular Weight446.48 g/mol
Exact Mass446.08
IUPAC Name4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CC(Cc1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C25H18O6S/c26-22-15-6-1-3-8-19(15)30-24(28)17(22)12-14(21-10-5-11-32-21)13-18-23(27)16-7-2-4-9-20(16)31-25(18)29/h1-11,14,26-27H,12-13H2
InChIKeyDNBABPZHIPFUJQ-UHFFFAOYSA-N
XLogP4.94
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-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

Related Compounds

4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione
CID 54709877
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]-4-hydroxychromen-2-one
CID 135638212
2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
CID 54676492
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one (CID 121000083) is 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one is O=c1oc2ccccc2c(O)c1CC(Cc1c(O)c2ccccc2oc1=O)c1cccs1.
What is the InChIKey of 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one?
The InChIKey is DNBABPZHIPFUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O6S/c26-22-15-6-1-3-8-19(15)30-24(28)17(22)12-14(21-10-5-11-32-21)13-18-23(27)16-7-2-4-9-20(16)31-25(18)29/h1-11,14,26-27H,12-13H2.
What are the key properties of 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one?
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one has a molecular weight of 446.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one is sourced from PubChem (CID 121000083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).