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

C29H23F3O9 — CID 95397752

IUPAC[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C29H23F3O9/c1-4-13-38-27(34)16-5-8-18(9-6-16)39-25-24(33)20-11-10-19(15-22(20)41-26(25)29(30,31)32)40-28(35)17-7-12-21(36-2)23(14-17)37-3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyDJVJMUPUYNXGHQ-UHFFFAOYSA-N
MW572.49 g/mol
LogP6.41
Rot. Bonds9

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

[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 95397752) has the molecular formula C29H23F3O9 and a molecular weight of 572.49 g/mol. Its IUPAC name is [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID95397752
Molecular FormulaC29H23F3O9
Molecular Weight572.49 g/mol
Exact Mass572.13
IUPAC Name[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1
InChIInChI=1S/C29H23F3O9/c1-4-13-38-27(34)16-5-8-18(9-6-16)39-25-24(33)20-11-10-19(15-22(20)41-26(25)29(30,31)32)40-28(35)17-7-12-21(36-2)23(14-17)37-3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyDJVJMUPUYNXGHQ-UHFFFAOYSA-N
XLogP6.41
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 56.41
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

[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[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
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398564
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
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
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (CID 95397752) is [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1.
What is the InChIKey of [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is DJVJMUPUYNXGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O9/c1-4-13-38-27(34)16-5-8-18(9-6-16)39-25-24(33)20-11-10-19(15-22(20)41-26(25)29(30,31)32)40-28(35)17-7-12-21(36-2)23(14-17)37-3/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 572.49 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 95397752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).