[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate

C21H8F10O6 — CID 91710836

IUPAC[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(-c2coc3cc(OC(=O)C(F)(F)C(F)(F)F)ccc3c2=O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H8F10O6/c22-18(23,20(26,27)28)16(33)36-10-3-1-9(2-4-10)13-8-35-14-7-11(5-6-12(14)15(13)32)37-17(34)19(24,25)21(29,30)31/h1-8H
InChIKeyKCMZVTIJKXOBSC-UHFFFAOYSA-N
MW546.27 g/mol
LogP5.67
Rot. Bonds5

About [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710836) has the molecular formula C21H8F10O6 and a molecular weight of 546.27 g/mol. Its IUPAC name is [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91710836
Molecular FormulaC21H8F10O6
Molecular Weight546.27 g/mol
Exact Mass546.02
IUPAC Name[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(-c2coc3cc(OC(=O)C(F)(F)C(F)(F)F)ccc3c2=O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H8F10O6/c22-18(23,20(26,27)28)16(33)36-10-3-1-9(2-4-10)13-8-35-14-7-11(5-6-12(14)15(13)32)37-17(34)19(24,25)21(29,30)31/h1-8H
InChIKeyKCMZVTIJKXOBSC-UHFFFAOYSA-N
XLogP5.67
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
7-hydroxy-3-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 25211267
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
Daidzein 7-Sulfate Potassium Salt
CID 169436996
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359

Frequently Asked Questions

What is the IUPAC name of [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91710836) is [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(Oc1ccc(-c2coc3cc(OC(=O)C(F)(F)C(F)(F)F)ccc3c2=O)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is KCMZVTIJKXOBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F10O6/c22-18(23,20(26,27)28)16(33)36-10-3-1-9(2-4-10)13-8-35-14-7-11(5-6-12(14)15(13)32)37-17(34)19(24,25)21(29,30)31/h1-8H.
What are the key properties of [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 546.27 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).