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

C26H18ClF3O6 — CID 95398590

IUPACethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H18ClF3O6/c1-2-33-25(32)15-7-9-17(10-8-15)35-23-22(31)19-12-11-18(13-21(19)36-24(23)26(28,29)30)34-14-16-5-3-4-6-20(16)27/h3-13H,2,14H2,1H3
InChIKeyIMJMYTWEABVOJX-UHFFFAOYSA-N
MW518.87 g/mol
LogP7.01
Rot. Bonds7

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

ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95398590) has the molecular formula C26H18ClF3O6 and a molecular weight of 518.87 g/mol. Its IUPAC name is ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95398590
Molecular FormulaC26H18ClF3O6
Molecular Weight518.87 g/mol
Exact Mass518.07
IUPAC Nameethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H18ClF3O6/c1-2-33-25(32)15-7-9-17(10-8-15)35-23-22(31)19-12-11-18(13-21(19)36-24(23)26(28,29)30)34-14-16-5-3-4-6-20(16)27/h3-13H,2,14H2,1H3
InChIKeyIMJMYTWEABVOJX-UHFFFAOYSA-N
XLogP7.01
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
7-[(2-chlorophenyl)methoxy]-2-methyl-3-phenoxychromen-4-one
CID 1109324
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
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
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95398590) is ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is IMJMYTWEABVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3O6/c1-2-33-25(32)15-7-9-17(10-8-15)35-23-22(31)19-12-11-18(13-21(19)36-24(23)26(28,29)30)34-14-16-5-3-4-6-20(16)27/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 518.87 g/mol, XLogP of 7.01, 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-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95398590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).