3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one

C51H28F4O9S2 — CID 90955221

IUPAC3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one
SMILESCc1sc2ccc(-c3ccc4c(O)c(C(c5ccc(F)cc5)c5c(O)c6ccccc6oc5=O)c(=O)oc4c3)cc2c(=O)c1C(c1cc(F)c(F)c(F)c1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C51H28F4O9S2/c1-22-38(40(26-19-32(53)44(55)33(54)20-26)43-47(58)30-7-3-5-9-36(30)66-51(43)62)48(59)31-18-24(13-17-37(31)65-22)25-12-16-29-35(21-25)64-50(61)42(46(29)57)39(23-10-14-27(52)15-11-23)41-45(56)28-6-2-4-8-34(28)63-49(41)60/h2-21,39-40,56-57,62H,1H3
InChIKeyRNLQTBDKKNIYML-UHFFFAOYSA-N
MW924.90 g/mol
LogP11.06
Rot. Bonds7

About 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one

3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one (PubChem CID 90955221) has the molecular formula C51H28F4O9S2 and a molecular weight of 924.90 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one
PubChem CID90955221
Molecular FormulaC51H28F4O9S2
Molecular Weight924.90 g/mol
Exact Mass924.11
IUPAC Name3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one
SMILESCc1sc2ccc(-c3ccc4c(O)c(C(c5ccc(F)cc5)c5c(O)c6ccccc6oc5=O)c(=O)oc4c3)cc2c(=O)c1C(c1cc(F)c(F)c(F)c1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C51H28F4O9S2/c1-22-38(40(26-19-32(53)44(55)33(54)20-26)43-47(58)30-7-3-5-9-36(30)66-51(43)62)48(59)31-18-24(13-17-37(31)65-22)25-12-16-29-35(21-25)64-50(61)42(46(29)57)39(23-10-14-27(52)15-11-23)41-45(56)28-6-2-4-8-34(28)63-49(41)60/h2-21,39-40,56-57,62H,1H3
InChIKeyRNLQTBDKKNIYML-UHFFFAOYSA-N
XLogP11.06
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.90
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one
CID 59746897
Adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
CID 159028028
Bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium
CID 159503849
4-(4-Butan-2-ylbenzoyl)-2,3,5-trifluoro-6-(trifluoromethyl)benzenesulfonate;1-butan-2-yl-3-(1-cyclohexyloxyethoxy)benzene;3-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;(4-methylphenyl)-diphenylsulfanium
CID 159913555
Bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-2-(2-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 161993943
5-O-[4-[2-[2-(2,5-dimethylbenzoyl)phenyl]ethyl]phenyl] 1-O,3-O-bis[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 164157816
4-Hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-7-methylchromen-2-one
CID 54705547
4-Hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6,7-dimethylchromen-2-one
CID 59746723
2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid;2-(3-phenoxyphenyl)propanoic acid
CID 69858954
[6-Hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate
CID 134172169
Adamantane-1-carboxylate;3-benzoylbenzoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
CID 157288758
4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)oxy]benzoic acid;4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
CID 157601504

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one?
The IUPAC name of 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one (CID 90955221) is 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one is Cc1sc2ccc(-c3ccc4c(O)c(C(c5ccc(F)cc5)c5c(O)c6ccccc6oc5=O)c(=O)oc4c3)cc2c(=O)c1C(c1cc(F)c(F)c(F)c1)c1c(O)sc2ccccc2c1=O.
What is the InChIKey of 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one?
The InChIKey is RNLQTBDKKNIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F4O9S2/c1-22-38(40(26-19-32(53)44(55)33(54)20-26)43-47(58)30-7-3-5-9-36(30)66-51(43)62)48(59)31-18-24(13-17-37(31)65-22)25-12-16-29-35(21-25)64-50(61)42(46(29)57)39(23-10-14-27(52)15-11-23)41-45(56)28-6-2-4-8-34(28)63-49(41)60/h2-21,39-40,56-57,62H,1H3.
What are the key properties of 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one?
3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one has a molecular weight of 924.90 g/mol, XLogP of 11.06, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxy-7-[3-[(2-hydroxy-4-oxothiochromen-3-yl)-(3,4,5-trifluorophenyl)methyl]-2-methyl-4-oxothiochromen-6-yl]chromen-2-one is sourced from PubChem (CID 90955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).