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

C26H19F3O8 — CID 2023175

IUPAC[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)c1
InChIInChI=1S/C26H19F3O8/c1-32-15-5-4-6-16(12-15)35-23-22(30)18-9-8-17(13-20(18)37-24(23)26(27,28)29)36-25(31)14-7-10-19(33-2)21(11-14)34-3/h4-13H,1-3H3
InChIKeyFMPTYTQWSKGHDG-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.85
Rot. Bonds7

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

[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 2023175) has the molecular formula C26H19F3O8 and a molecular weight of 516.42 g/mol. Its IUPAC name is [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID2023175
Molecular FormulaC26H19F3O8
Molecular Weight516.42 g/mol
Exact Mass516.10
IUPAC Name[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)c1
InChIInChI=1S/C26H19F3O8/c1-32-15-5-4-6-16(12-15)35-23-22(30)18-9-8-17(13-20(18)37-24(23)26(27,28)29)36-25(31)14-7-10-19(33-2)21(11-14)34-3/h4-13H,1-3H3
InChIKeyFMPTYTQWSKGHDG-UHFFFAOYSA-N
XLogP5.85
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 1034256
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (CID 2023175) is [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is COc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)c1.
What is the InChIKey of [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is FMPTYTQWSKGHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O8/c1-32-15-5-4-6-16(12-15)35-23-22(30)18-9-8-17(13-20(18)37-24(23)26(27,28)29)36-25(31)14-7-10-19(33-2)21(11-14)34-3/h4-13H,1-3H3.
What are the key properties of [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 516.42 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2023175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).