2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid

C27H19FO8 — CID 124879709

IUPAC2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)ccc1OCC(=O)O
InChIInChI=1S/C27H19FO8/c1-33-22-10-15(4-8-20(22)34-13-23(29)30)18-11-24(31)36-21-9-7-17-26(32)19(12-35-27(17)25(18)21)14-2-5-16(28)6-3-14/h2-10,12,18H,11,13H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyVPFLSSVGIWEFJJ-GOSISDBHSA-N
MW490.44 g/mol
LogP4.51
Rot. Bonds6

About 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid

2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 124879709) has the molecular formula C27H19FO8 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid
PubChem CID124879709
Molecular FormulaC27H19FO8
Molecular Weight490.44 g/mol
Exact Mass490.11
IUPAC Name2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)ccc1OCC(=O)O
InChIInChI=1S/C27H19FO8/c1-33-22-10-15(4-8-20(22)34-13-23(29)30)18-11-24(31)36-21-9-7-17-26(32)19(12-35-27(17)25(18)21)14-2-5-16(28)6-3-14/h2-10,12,18H,11,13H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyVPFLSSVGIWEFJJ-GOSISDBHSA-N
XLogP4.51
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 110207416
(10R)-3-(4-hydroxyphenyl)-10-(3-methoxy-4-phenylmethoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 97488105
2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 97046125
2-[4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 71755285
(10S)-3-(4-hydroxyphenyl)-10-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 98884867
(10R)-10-(3-hydroxy-4-methoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 124874022
(10S)-3-(4-hydroxyphenyl)-10-(3-methoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 97488465
methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate
CID 125122517
(10S)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045587
(10S)-3-(3,4-dimethoxyphenyl)-10-(2,3,4-trimethoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 125122047
(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123138
(10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 125429871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid (CID 124879709) is 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid is COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is VPFLSSVGIWEFJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H19FO8/c1-33-22-10-15(4-8-20(22)34-13-23(29)30)18-11-24(31)36-21-9-7-17-26(32)19(12-35-27(17)25(18)21)14-2-5-16(28)6-3-14/h2-10,12,18H,11,13H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid?
2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 490.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124879709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).