9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one

C20H10F2O7 — CID 54680618

IUPAC9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESO=c1oc2cccc(F)c2c(O)c1C1c2c(c3c(F)cccc3oc2=O)OC1O
InChIInChI=1S/C20H10F2O7/c21-7-3-1-5-9-11(7)16(23)14(19(25)27-9)13-15-17(29-18(13)24)12-8(22)4-2-6-10(12)28-20(15)26/h1-6,13,18,23-24H
InChIKeyWAGJXQHYJAHCQU-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.73
Rot. Bonds1

About 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one

9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one (PubChem CID 54680618) has the molecular formula C20H10F2O7 and a molecular weight of 400.29 g/mol. Its IUPAC name is 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one.

Molecular Properties

Compound Name9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one
PubChem CID54680618
Molecular FormulaC20H10F2O7
Molecular Weight400.29 g/mol
Exact Mass400.04
IUPAC Name9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESO=c1oc2cccc(F)c2c(O)c1C1c2c(c3c(F)cccc3oc2=O)OC1O
InChIInChI=1S/C20H10F2O7/c21-7-3-1-5-9-11(7)16(23)14(19(25)27-9)13-15-17(29-18(13)24)12-8(22)4-2-6-10(12)28-20(15)26/h1-6,13,18,23-24H
InChIKeyWAGJXQHYJAHCQU-UHFFFAOYSA-N
XLogP2.73
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.73
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

13-hydroxy-14-(4-hydroxy-2-oxobenzo[g]chromen-3-yl)-12,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15)-hexaen-16-one
CID 54687126
2-hydroxy-3-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-8-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 54680617
1,8-difluoroxanthen-9-one
CID 135044827
3-(4-hydroxy-5,8-dimethyl-2-oxochromen-3-yl)-2-methoxy-6,9-dimethyl-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87782015
8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781539
2-hydroxy-3-[4-hydroxy-2-oxo-6,8-di(propan-2-yl)chromen-3-yl]-6,8-di(propan-2-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 54705263
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
2-ethyl-5-fluoro-3-(4-fluorophenyl)chromen-4-one
CID 71465690
3-(4-hydroxy-8-methoxy-2-oxochromen-3-yl)-2,6-dimethoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87782624
5-fluoro-2-[(1S)-1-hydroxyethyl]-3-phenylchromen-4-one
CID 140599559
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-(2,3,4-trifluorophenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97426759

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The IUPAC name of 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one (CID 54680618) is 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one.
What is the SMILES notation for 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The canonical SMILES for 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one is O=c1oc2cccc(F)c2c(O)c1C1c2c(c3c(F)cccc3oc2=O)OC1O.
What is the InChIKey of 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The InChIKey is WAGJXQHYJAHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F2O7/c21-7-3-1-5-9-11(7)16(23)14(19(25)27-9)13-15-17(29-18(13)24)12-8(22)4-2-6-10(12)28-20(15)26/h1-6,13,18,23-24H.
What are the key properties of 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one has a molecular weight of 400.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-(5-fluoro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxy-2,3-dihydrofuro[3,2-c]chromen-4-one is sourced from PubChem (CID 54680618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).