methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate

C27H17F5O8 — CID 110274143

IUPACmethyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1
InChIInChI=1S/C27H17F5O8/c1-11-24(39-14-6-4-13(5-7-14)27(35)36-3)23(33)16-9-8-15(10-17(16)37-11)40-26(34)12(2)38-25-21(31)19(29)18(28)20(30)22(25)32/h4-10,12H,1-3H3
InChIKeyQHOANUVXONIRKW-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.75
Rot. Bonds7

About methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate

methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate (PubChem CID 110274143) has the molecular formula C27H17F5O8 and a molecular weight of 564.42 g/mol. Its IUPAC name is methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
PubChem CID110274143
Molecular FormulaC27H17F5O8
Molecular Weight564.42 g/mol
Exact Mass564.08
IUPAC Namemethyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1
InChIInChI=1S/C27H17F5O8/c1-11-24(39-14-6-4-13(5-7-14)27(35)36-3)23(33)16-9-8-15(10-17(16)37-11)40-26(34)12(2)38-25-21(31)19(29)18(28)20(30)22(25)32/h4-10,12H,1-3H3
InChIKeyQHOANUVXONIRKW-UHFFFAOYSA-N
XLogP5.75
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274110
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163141415
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate (CID 110274143) is methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)C(C)Oc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate?
The InChIKey is QHOANUVXONIRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5O8/c1-11-24(39-14-6-4-13(5-7-14)27(35)36-3)23(33)16-9-8-15(10-17(16)37-11)40-26(34)12(2)38-25-21(31)19(29)18(28)20(30)22(25)32/h4-10,12H,1-3H3.
What are the key properties of methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate?
methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate has a molecular weight of 564.42 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate is sourced from PubChem (CID 110274143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).