7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one

C25H14F8O3S — CID 19426965

IUPAC7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one
SMILESCOC(c1cc(F)cc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H14F8O3S/c1-35-23(24(28,29)30,25(31,32)33)14-8-16(27)10-18(9-14)37-17-6-7-19-20(12-22(34)36-21(19)11-17)13-2-4-15(26)5-3-13/h2-12H,1H3
InChIKeyRKWMEZFMSPTICE-UHFFFAOYSA-N
MW546.44 g/mol
LogP7.86
Rot. Bonds5

About 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one

7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one (PubChem CID 19426965) has the molecular formula C25H14F8O3S and a molecular weight of 546.44 g/mol. Its IUPAC name is 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one
PubChem CID19426965
Molecular FormulaC25H14F8O3S
Molecular Weight546.44 g/mol
Exact Mass546.05
IUPAC Name7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one
SMILESCOC(c1cc(F)cc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H14F8O3S/c1-35-23(24(28,29)30,25(31,32)33)14-8-16(27)10-18(9-14)37-17-6-7-19-20(12-22(34)36-21(19)11-17)13-2-4-15(26)5-3-13/h2-12H,1H3
InChIKeyRKWMEZFMSPTICE-UHFFFAOYSA-N
XLogP7.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one (CID 19426965) is 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one is COC(c1cc(F)cc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is RKWMEZFMSPTICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F8O3S/c1-35-23(24(28,29)30,25(31,32)33)14-8-16(27)10-18(9-14)37-17-6-7-19-20(12-22(34)36-21(19)11-17)13-2-4-15(26)5-3-13/h2-12H,1H3.
What are the key properties of 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one?
7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 546.44 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 19426965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).