4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid

C34H38FNO5 — CID 19010740

IUPAC4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid
SMILESCCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)O)n3ccccc23)cc1)c1ccc(C(O)C(C)C)cc1F
InChIInChI=1S/C34H38FNO5/c1-4-5-11-31(27-18-15-24(20-29(27)35)33(39)22(2)3)41-26-16-13-23(14-17-26)34(40)28-21-25(9-8-12-32(37)38)36-19-7-6-10-30(28)36/h6-7,10,13-22,31,33,39H,4-5,8-9,11-12H2,1-3H3,(H,37,38)
InChIKeyQUWSICUGKTXKHD-UHFFFAOYSA-N
MW559.68 g/mol
LogP7.72
Rot. Bonds14

About 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid

4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid (PubChem CID 19010740) has the molecular formula C34H38FNO5 and a molecular weight of 559.68 g/mol. Its IUPAC name is 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid
PubChem CID19010740
Molecular FormulaC34H38FNO5
Molecular Weight559.68 g/mol
Exact Mass559.27
IUPAC Name4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid
SMILESCCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)O)n3ccccc23)cc1)c1ccc(C(O)C(C)C)cc1F
InChIInChI=1S/C34H38FNO5/c1-4-5-11-31(27-18-15-24(20-29(27)35)33(39)22(2)3)41-26-16-13-23(14-17-26)34(40)28-21-25(9-8-12-32(37)38)36-19-7-6-10-30(28)36/h6-7,10,13-22,31,33,39H,4-5,8-9,11-12H2,1-3H3,(H,37,38)
InChIKeyQUWSICUGKTXKHD-UHFFFAOYSA-N
XLogP7.72
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid (CID 19010740) is 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid is CCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)O)n3ccccc23)cc1)c1ccc(C(O)C(C)C)cc1F.
What is the InChIKey of 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid?
The InChIKey is QUWSICUGKTXKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FNO5/c1-4-5-11-31(27-18-15-24(20-29(27)35)33(39)22(2)3)41-26-16-13-23(14-17-26)34(40)28-21-25(9-8-12-32(37)38)36-19-7-6-10-30(28)36/h6-7,10,13-22,31,33,39H,4-5,8-9,11-12H2,1-3H3,(H,37,38).
What are the key properties of 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid?
4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid has a molecular weight of 559.68 g/mol, XLogP of 7.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-[2-fluoro-4-(1-hydroxy-2-methylpropyl)phenyl]pentoxy]benzoyl]indolizin-3-yl]butanoic acid is sourced from PubChem (CID 19010740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).