methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate

C36H30F6O10 — CID 91090132

IUPACmethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C.COC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/2C18H15F3O5/c2*1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h2*4-9H,1-3H3
InChIKeyOTSWSSHZODVBMQ-UHFFFAOYSA-N
MW736.61 g/mol
LogP8.42
Rot. Bonds8

About methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate

methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate (PubChem CID 91090132) has the molecular formula C36H30F6O10 and a molecular weight of 736.61 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
PubChem CID91090132
Molecular FormulaC36H30F6O10
Molecular Weight736.61 g/mol
Exact Mass736.17
IUPAC Namemethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C.COC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/2C18H15F3O5/c2*1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h2*4-9H,1-3H3
InChIKeyOTSWSSHZODVBMQ-UHFFFAOYSA-N
XLogP8.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Cra 13
CID 9799417
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
1,2-Benzenedicarboxylic acid, 4,4'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis-
CID 117748
(1,1'-Biphenyl)-4-YL 4-methoxybenzoate
CID 922972
2-[3-[3-[2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid
CID 10554820
2-[[3-[3-[2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
CID 10745069
(4-Hexyloxynaphthalen-1-yl)naphthalen-1-ylmethanone
CID 44427442
4-[3-[6-[3,5-Bis(4-fluorophenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46888195
4-[3-[6-[3,5-Bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46888196
4-(Benzyloxy)-7-(2,6-dimethylbenzyloxy)-2-naphthoic acid
CID 54583936
4-{2-(2-Carboxy-ethyl)-3-[3-(5-ethyl-4''-fluoro-2-hydroxy-biphenyl-4-yloxy)-propoxy]-phenoxy}-benzoic acid
CID 10120811

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate (CID 91090132) is methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C.COC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The InChIKey is OTSWSSHZODVBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15F3O5/c2*1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h2*4-9H,1-3H3.
What are the key properties of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate has a molecular weight of 736.61 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 91090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).