4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid

C25H28F3NO5 — CID 169291903

IUPAC4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C(F)(F)F
InChIInChI=1S/C25H28F3NO5/c1-2-33-21-5-3-4-20(22(21)25(26,27)28)19-9-6-17(14-16(19)15-34-18-7-8-18)29-24(23(30)31)10-12-32-13-11-24/h3-6,9,14,18,29H,2,7-8,10-13,15H2,1H3,(H,30,31)
InChIKeyFIVXPZQUHSEUKT-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.50
Rot. Bonds9

About 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid

4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid (PubChem CID 169291903) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
PubChem CID169291903
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C(F)(F)F
InChIInChI=1S/C25H28F3NO5/c1-2-33-21-5-3-4-20(22(21)25(26,27)28)19-9-6-17(14-16(19)15-34-18-7-8-18)29-24(23(30)31)10-12-32-13-11-24/h3-6,9,14,18,29H,2,7-8,10-13,15H2,1H3,(H,30,31)
InChIKeyFIVXPZQUHSEUKT-UHFFFAOYSA-N
XLogP5.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid (CID 169291903) is 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C(F)(F)F.
What is the InChIKey of 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid?
The InChIKey is FIVXPZQUHSEUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-2-33-21-5-3-4-20(22(21)25(26,27)28)19-9-6-17(14-16(19)15-34-18-7-8-18)29-24(23(30)31)10-12-32-13-11-24/h3-6,9,14,18,29H,2,7-8,10-13,15H2,1H3,(H,30,31).
What are the key properties of 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).