[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate

C28H21F3O9 — CID 95397751

IUPAC[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C28H21F3O9/c1-4-37-26(33)15-5-8-17(9-6-15)38-24-23(32)19-11-10-18(14-21(19)40-25(24)28(29,30)31)39-27(34)16-7-12-20(35-2)22(13-16)36-3/h5-14H,4H2,1-3H3
InChIKeyDKQPHPLLLQLWHS-UHFFFAOYSA-N
MW558.46 g/mol
LogP6.02
Rot. Bonds8

About [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate

[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 95397751) has the molecular formula C28H21F3O9 and a molecular weight of 558.46 g/mol. Its IUPAC name is [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID95397751
Molecular FormulaC28H21F3O9
Molecular Weight558.46 g/mol
Exact Mass558.11
IUPAC Name[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C28H21F3O9/c1-4-37-26(33)15-5-8-17(9-6-15)38-24-23(32)19-11-10-18(14-21(19)40-25(24)28(29,30)31)39-27(34)16-7-12-20(35-2)22(13-16)36-3/h5-14H,4H2,1-3H3
InChIKeyDKQPHPLLLQLWHS-UHFFFAOYSA-N
XLogP6.02
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (CID 95397751) is [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is DKQPHPLLLQLWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O9/c1-4-37-26(33)15-5-8-17(9-6-15)38-24-23(32)19-11-10-18(14-21(19)40-25(24)28(29,30)31)39-27(34)16-7-12-20(35-2)22(13-16)36-3/h5-14H,4H2,1-3H3.
What are the key properties of [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 558.46 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 95397751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).