4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one

C22H18O6 — CID 54703981

IUPAC4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one
SMILESCCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3
InChIKeyWDMKQGDXHVGITQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.24
Rot. Bonds4

About 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one

4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one (PubChem CID 54703981) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one
PubChem CID54703981
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one
SMILESCCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3
InChIKeyWDMKQGDXHVGITQ-UHFFFAOYSA-N
XLogP4.24
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Warfarin
CID 54678486
Dicoumarol
CID 54676038
Phenprocoumon
CID 54680692
4-Hydroxycoumarin
CID 54682930
Warfarin Sodium
CID 16204922
Coumatetralyl
CID 54678504
Warfarin Potassium
CID 23706212
Ethyl Biscoumacetate
CID 54685524
(S)-Warfarin
CID 54688261
Cyclocumarol
CID 10606
(R)-Warfarin
CID 54684598
Robustic Acid
CID 54677407

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one (CID 54703981) is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one is CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one?
The InChIKey is WDMKQGDXHVGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one?
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one has a molecular weight of 378.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)butyl]chromen-2-one is sourced from PubChem (CID 54703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).