2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

C23H23F4NO5 — CID 59712409

IUPAC2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H23F4NO5/c1-2-32-19-7-4-14(12-22(21(30)31)8-3-9-33-22)10-15(19)13-28-20(29)17-6-5-16(11-18(17)24)23(25,26)27/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyXKODDUWWIKTGHG-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.35
Rot. Bonds8

About 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712409) has the molecular formula C23H23F4NO5 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID59712409
Molecular FormulaC23H23F4NO5
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H23F4NO5/c1-2-32-19-7-4-14(12-22(21(30)31)8-3-9-33-22)10-15(19)13-28-20(29)17-6-5-16(11-18(17)24)23(25,26)27/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyXKODDUWWIKTGHG-UHFFFAOYSA-N
XLogP4.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (CID 59712409) is 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is CCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is XKODDUWWIKTGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO5/c1-2-32-19-7-4-14(12-22(21(30)31)8-3-9-33-22)10-15(19)13-28-20(29)17-6-5-16(11-18(17)24)23(25,26)27/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 469.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).