methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C25H14F4O7 — CID 2017757

IUPACmethyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H14F4O7/c1-33-23(31)13-4-8-16(9-5-13)34-21-20(30)18-11-10-17(12-19(18)36-22(21)25(27,28)29)35-24(32)14-2-6-15(26)7-3-14/h2-12H,1H3
InChIKeyCIZAUHHWLAHOCW-UHFFFAOYSA-N
MW502.37 g/mol
LogP5.75
Rot. Bonds5

About methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 2017757) has the molecular formula C25H14F4O7 and a molecular weight of 502.37 g/mol. Its IUPAC name is methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID2017757
Molecular FormulaC25H14F4O7
Molecular Weight502.37 g/mol
Exact Mass502.07
IUPAC Namemethyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H14F4O7/c1-33-23(31)13-4-8-16(9-5-13)34-21-20(30)18-11-10-17(12-19(18)36-22(21)25(27,28)29)35-24(32)14-2-6-15(26)7-3-14/h2-12H,1H3
InChIKeyCIZAUHHWLAHOCW-UHFFFAOYSA-N
XLogP5.75
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 2017757) is methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is CIZAUHHWLAHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F4O7/c1-33-23(31)13-4-8-16(9-5-13)34-21-20(30)18-11-10-17(12-19(18)36-22(21)25(27,28)29)35-24(32)14-2-6-15(26)7-3-14/h2-12H,1H3.
What are the key properties of methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 502.37 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 2017757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).