2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid

C26H30FNO4 — CID 10274933

IUPAC2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(-c3ccc(F)cc3)ccc2C(C)C)cc1)C(=O)O
InChIInChI=1S/C26H30FNO4/c1-4-31-25(26(29)30)17-19-5-11-22(12-6-19)32-16-15-28-23(18(2)3)13-14-24(28)20-7-9-21(27)10-8-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,29,30)
InChIKeyXIXQFXWGHVLSIQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.53
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10274933) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID10274933
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(-c3ccc(F)cc3)ccc2C(C)C)cc1)C(=O)O
InChIInChI=1S/C26H30FNO4/c1-4-31-25(26(29)30)17-19-5-11-22(12-6-19)32-16-15-28-23(18(2)3)13-14-24(28)20-7-9-21(27)10-8-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,29,30)
InChIKeyXIXQFXWGHVLSIQ-UHFFFAOYSA-N
XLogP5.53
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10274933) is 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(-c3ccc(F)cc3)ccc2C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is XIXQFXWGHVLSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-4-31-25(26(29)30)17-19-5-11-22(12-6-19)32-16-15-28-23(18(2)3)13-14-24(28)20-7-9-21(27)10-8-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 439.53 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10274933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).