[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate

C25H11Cl2F3O5 — CID 95398349

IUPAC[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H11Cl2F3O5/c26-14-3-1-12(2-4-14)21-22(31)17-7-6-16(11-19(17)35-23(21)25(28,29)30)33-24(32)20-10-13-9-15(27)5-8-18(13)34-20/h1-11H
InChIKeyZVBGLJNXYIQRNF-UHFFFAOYSA-N
MW519.26 g/mol
LogP7.75
Rot. Bonds3

About [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate

[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 95398349) has the molecular formula C25H11Cl2F3O5 and a molecular weight of 519.26 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID95398349
Molecular FormulaC25H11Cl2F3O5
Molecular Weight519.26 g/mol
Exact Mass517.99
IUPAC Name[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H11Cl2F3O5/c26-14-3-1-12(2-4-14)21-22(31)17-7-6-16(11-19(17)35-23(21)25(28,29)30)33-24(32)20-10-13-9-15(27)5-8-18(13)34-20/h1-11H
InChIKeyZVBGLJNXYIQRNF-UHFFFAOYSA-N
XLogP7.75
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.26
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391
(2R)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973392
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate (CID 95398349) is [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate is O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is ZVBGLJNXYIQRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11Cl2F3O5/c26-14-3-1-12(2-4-14)21-22(31)17-7-6-16(11-19(17)35-23(21)25(28,29)30)33-24(32)20-10-13-9-15(27)5-8-18(13)34-20/h1-11H.
What are the key properties of [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 519.26 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).