3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid

C26H25F2NO6 — CID 67610722

IUPAC3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid
SMILESCCOC(=O)CCc1cccc(Oc2nc(OC(CC(=O)O)c3ccccc3)c(F)c(C)c2F)c1
InChIInChI=1S/C26H25F2NO6/c1-3-33-22(32)13-12-17-8-7-11-19(14-17)34-25-23(27)16(2)24(28)26(29-25)35-20(15-21(30)31)18-9-5-4-6-10-18/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,30,31)
InChIKeyHVPAXYHAPRIBKP-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.55
Rot. Bonds11

About 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid

3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid (PubChem CID 67610722) has the molecular formula C26H25F2NO6 and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid
PubChem CID67610722
Molecular FormulaC26H25F2NO6
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid
SMILESCCOC(=O)CCc1cccc(Oc2nc(OC(CC(=O)O)c3ccccc3)c(F)c(C)c2F)c1
InChIInChI=1S/C26H25F2NO6/c1-3-33-22(32)13-12-17-8-7-11-19(14-17)34-25-23(27)16(2)24(28)26(29-25)35-20(15-21(30)31)18-9-5-4-6-10-18/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,30,31)
InChIKeyHVPAXYHAPRIBKP-UHFFFAOYSA-N
XLogP5.55
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid?
The IUPAC name of 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid (CID 67610722) is 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid is CCOC(=O)CCc1cccc(Oc2nc(OC(CC(=O)O)c3ccccc3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid?
The InChIKey is HVPAXYHAPRIBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6/c1-3-33-22(32)13-12-17-8-7-11-19(14-17)34-25-23(27)16(2)24(28)26(29-25)35-20(15-21(30)31)18-9-5-4-6-10-18/h4-11,14,20H,3,12-13,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid?
3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid has a molecular weight of 485.48 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(3-ethoxy-3-oxopropyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-3-phenylpropanoic acid is sourced from PubChem (CID 67610722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).