3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid

C17H13F3O5 — CID 169449761

IUPAC3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3O5/c1-2-24-16(23)13-5-3-4-12(15(21)22)14(13)10-6-8-11(9-7-10)25-17(18,19)20/h3-9H,2H2,1H3,(H,21,22)
InChIKeyAUVNBRHNDOTYFU-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.13
Rot. Bonds5

About 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid

3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 169449761) has the molecular formula C17H13F3O5 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID169449761
Molecular FormulaC17H13F3O5
Molecular Weight354.28 g/mol
Exact Mass354.07
IUPAC Name3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3O5/c1-2-24-16(23)13-5-3-4-12(15(21)22)14(13)10-6-8-11(9-7-10)25-17(18,19)20/h3-9H,2H2,1H3,(H,21,22)
InChIKeyAUVNBRHNDOTYFU-UHFFFAOYSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
CID 169449776
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 28875531
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid (CID 169449761) is 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid is CCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is AUVNBRHNDOTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O5/c1-2-24-16(23)13-5-3-4-12(15(21)22)14(13)10-6-8-11(9-7-10)25-17(18,19)20/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid?
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 354.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 169449761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).