ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C26H17ClF4O6 — CID 95398773

IUPACethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H17ClF4O6/c1-2-34-25(33)14-4-7-17(8-5-14)36-23-22(32)19-10-9-18(12-21(19)37-24(23)26(29,30)31)35-13-15-3-6-16(28)11-20(15)27/h3-12H,2,13H2,1H3
InChIKeyKPDRLBGZBGWBHT-UHFFFAOYSA-N
MW536.86 g/mol
LogP7.15
Rot. Bonds7

About ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95398773) has the molecular formula C26H17ClF4O6 and a molecular weight of 536.86 g/mol. Its IUPAC name is ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95398773
Molecular FormulaC26H17ClF4O6
Molecular Weight536.86 g/mol
Exact Mass536.06
IUPAC Nameethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H17ClF4O6/c1-2-34-25(33)14-4-7-17(8-5-14)36-23-22(32)19-10-9-18(12-21(19)37-24(23)26(29,30)31)35-13-15-3-6-16(28)11-20(15)27/h3-12H,2,13H2,1H3
InChIKeyKPDRLBGZBGWBHT-UHFFFAOYSA-N
XLogP7.15
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 2018267
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95398773) is ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is KPDRLBGZBGWBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4O6/c1-2-34-25(33)14-4-7-17(8-5-14)36-23-22(32)19-10-9-18(12-21(19)37-24(23)26(29,30)31)35-13-15-3-6-16(28)11-20(15)27/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 536.86 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95398773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).