4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid

C26H29F2NO5 — CID 169291915

IUPAC4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3C(F)F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C26H29F2NO5/c27-24(28)23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)29-26(25(30)31)10-12-32-13-11-26/h1-4,9,14,18-19,24,29H,5-8,10-13,15H2,(H,30,31)
InChIKeyKKXZILKQWLGYES-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.56
Rot. Bonds10

About 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid

4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291915) has the molecular formula C26H29F2NO5 and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
PubChem CID169291915
Molecular FormulaC26H29F2NO5
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3C(F)F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C26H29F2NO5/c27-24(28)23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)29-26(25(30)31)10-12-32-13-11-26/h1-4,9,14,18-19,24,29H,5-8,10-13,15H2,(H,30,31)
InChIKeyKKXZILKQWLGYES-UHFFFAOYSA-N
XLogP5.56
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (CID 169291915) is 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is O=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3C(F)F)c(COC3CC3)c2)CCOCC1.
What is the InChIKey of 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The InChIKey is KKXZILKQWLGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO5/c27-24(28)23-21(2-1-3-22(23)34-19-7-8-19)20-9-4-17(14-16(20)15-33-18-5-6-18)29-26(25(30)31)10-12-32-13-11-26/h1-4,9,14,18-19,24,29H,5-8,10-13,15H2,(H,30,31).
What are the key properties of 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid has a molecular weight of 473.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).