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

C25H28FNO5 — CID 169291943

IUPAC4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C25H28FNO5/c26-23-21(2-1-3-22(23)32-19-7-8-19)20-9-4-17(14-16(20)15-31-18-5-6-18)27-25(24(28)29)10-12-30-13-11-25/h1-4,9,14,18-19,27H,5-8,10-13,15H2,(H,28,29)
InChIKeyYEDOFLYMBLNZLP-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.76
Rot. Bonds9

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

4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291943) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
PubChem CID169291943
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C25H28FNO5/c26-23-21(2-1-3-22(23)32-19-7-8-19)20-9-4-17(14-16(20)15-31-18-5-6-18)27-25(24(28)29)10-12-30-13-11-25/h1-4,9,14,18-19,27H,5-8,10-13,15H2,(H,28,29)
InChIKeyYEDOFLYMBLNZLP-UHFFFAOYSA-N
XLogP4.76
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3,5-Difluorophenyl)methyl]-2-(oxaldehydoylamino)phenoxy]butanoic acid
CID 53843846
4-[5-(3-Fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
CID 54148081
4-[3-(2-Cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 169291894
4-[3-(Cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
CID 169291903
1-[3-(Cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
CID 169291904
1-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291909
4-[3-(Cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
CID 169291912
4-[4-[3-Cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291915
4-[3-(Cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169291916
4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
CID 169291922
4-[4-(3-Cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291928
1-[4-(2-Chloro-3-cyclopropyloxyphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291931

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (CID 169291943) is 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is O=C(O)C1(Nc2ccc(-c3cccc(OC4CC4)c3F)c(COC3CC3)c2)CCOCC1.
What is the InChIKey of 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The InChIKey is YEDOFLYMBLNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5/c26-23-21(2-1-3-22(23)32-19-7-8-19)20-9-4-17(14-16(20)15-31-18-5-6-18)27-25(24(28)29)10-12-30-13-11-25/h1-4,9,14,18-19,27H,5-8,10-13,15H2,(H,28,29).
What are the key properties of 4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
4-[4-(3-cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid has a molecular weight of 441.50 g/mol, XLogP of 4.76, 9 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-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).