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

C21H16O7 — CID 54716150

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IUPAC4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
SMILESCOCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
InChIKeyBUCJFFQZPGTGPX-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.09
Rot. Bonds4

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

4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one (PubChem CID 54716150) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
PubChem CID54716150
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
SMILESCOCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
InChIKeyBUCJFFQZPGTGPX-UHFFFAOYSA-N
XLogP3.09
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
Glycycoumarin
CID 5317756
(S)-Warfarin
CID 54688261
Ethyl Biscoumacetate
CID 54685524
Robustic Acid
CID 54677407
Cyclocumarol
CID 10606
(R)-Warfarin
CID 54684598
3,3'-(4-Isopropylbenzylidene)bis(4-hydroxycoumarin)
CID 54677783
4-Hydroxy-3-benzylcoumarin
CID 54686112
Glycyrin
CID 480787

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one (CID 54716150) is 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one is COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one?
The InChIKey is BUCJFFQZPGTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one?
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one has a molecular weight of 380.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one is sourced from PubChem (CID 54716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).