4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid

C25H30FNO6 — CID 171646465

IUPAC4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid
SMILESCCOc1cc(OC)cc(-c2cnc(OC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1F
InChIInChI=1S/C25H30FNO6/c1-3-32-21-14-18(30-2)13-19(23(21)26)20-15-27-22(12-17(20)7-6-16-4-5-16)33-25(24(28)29)8-10-31-11-9-25/h12-16H,3-11H2,1-2H3,(H,28,29)
InChIKeyLHDKAIANABTIEC-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.65
Rot. Bonds10

About 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid

4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid (PubChem CID 171646465) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid
PubChem CID171646465
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid
SMILESCCOc1cc(OC)cc(-c2cnc(OC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1F
InChIInChI=1S/C25H30FNO6/c1-3-32-21-14-18(30-2)13-19(23(21)26)20-15-27-22(12-17(20)7-6-16-4-5-16)33-25(24(28)29)8-10-31-11-9-25/h12-16H,3-11H2,1-2H3,(H,28,29)
InChIKeyLHDKAIANABTIEC-UHFFFAOYSA-N
XLogP4.65
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid (CID 171646465) is 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid is CCOc1cc(OC)cc(-c2cnc(OC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1F.
What is the InChIKey of 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid?
The InChIKey is LHDKAIANABTIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-3-32-21-14-18(30-2)13-19(23(21)26)20-15-27-22(12-17(20)7-6-16-4-5-16)33-25(24(28)29)8-10-31-11-9-25/h12-16H,3-11H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid?
4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclopropylethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]oxy]oxane-4-carboxylic acid is sourced from PubChem (CID 171646465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).