propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

C24H23F3O7 — CID 2788873

IUPACpropyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C24H23F3O7/c1-5-10-32-23(29)13(2)33-15-7-8-16-18(12-15)34-22(24(25,26)27)20(21(16)28)14-6-9-17(30-3)19(11-14)31-4/h6-9,11-13H,5,10H2,1-4H3
InChIKeyHZGCAAZNRAAECG-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.22
Rot. Bonds8

About propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (PubChem CID 2788873) has the molecular formula C24H23F3O7 and a molecular weight of 480.44 g/mol. Its IUPAC name is propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namepropyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
PubChem CID2788873
Molecular FormulaC24H23F3O7
Molecular Weight480.44 g/mol
Exact Mass480.14
IUPAC Namepropyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C24H23F3O7/c1-5-10-32-23(29)13(2)33-15-7-8-16-18(12-15)34-22(24(25,26)27)20(21(16)28)14-6-9-17(30-3)19(11-14)31-4/h6-9,11-13H,5,10H2,1-4H3
InChIKeyHZGCAAZNRAAECG-UHFFFAOYSA-N
XLogP5.22
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1189580
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
(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
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 4670583
ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
CID 5159013
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The IUPAC name of propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (CID 2788873) is propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.
What is the SMILES notation for propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The canonical SMILES for propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is CCCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1.
What is the InChIKey of propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The InChIKey is HZGCAAZNRAAECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O7/c1-5-10-32-23(29)13(2)33-15-7-8-16-18(12-15)34-22(24(25,26)27)20(21(16)28)14-6-9-17(30-3)19(11-14)31-4/h6-9,11-13H,5,10H2,1-4H3.
What are the key properties of propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate has a molecular weight of 480.44 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 2788873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).