4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid

C33H34F3NO4 — CID 19010834

IUPAC4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(CCC(F)(F)F)Oc2ccc(C(=O)c3cc(CCCC(=O)O)n4ccccc34)cc2)cc1
InChIInChI=1S/C33H34F3NO4/c1-22(2)20-23-9-11-24(12-10-23)30(17-18-33(34,35)36)41-27-15-13-25(14-16-27)32(40)28-21-26(6-5-8-31(38)39)37-19-4-3-7-29(28)37/h3-4,7,9-16,19,21-22,30H,5-6,8,17-18,20H2,1-2H3,(H,38,39)
InChIKeyBOQAZQUTNXYWDP-UHFFFAOYSA-N
MW565.63 g/mol
LogP8.24
Rot. Bonds13

About 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid

4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid (PubChem CID 19010834) has the molecular formula C33H34F3NO4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
PubChem CID19010834
Molecular FormulaC33H34F3NO4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(CCC(F)(F)F)Oc2ccc(C(=O)c3cc(CCCC(=O)O)n4ccccc34)cc2)cc1
InChIInChI=1S/C33H34F3NO4/c1-22(2)20-23-9-11-24(12-10-23)30(17-18-33(34,35)36)41-27-15-13-25(14-16-27)32(40)28-21-26(6-5-8-31(38)39)37-19-4-3-7-29(28)37/h3-4,7,9-16,19,21-22,30H,5-6,8,17-18,20H2,1-2H3,(H,38,39)
InChIKeyBOQAZQUTNXYWDP-UHFFFAOYSA-N
XLogP8.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid (CID 19010834) is 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid is CC(C)Cc1ccc(C(CCC(F)(F)F)Oc2ccc(C(=O)c3cc(CCCC(=O)O)n4ccccc34)cc2)cc1.
What is the InChIKey of 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid?
The InChIKey is BOQAZQUTNXYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO4/c1-22(2)20-23-9-11-24(12-10-23)30(17-18-33(34,35)36)41-27-15-13-25(14-16-27)32(40)28-21-26(6-5-8-31(38)39)37-19-4-3-7-29(28)37/h3-4,7,9-16,19,21-22,30H,5-6,8,17-18,20H2,1-2H3,(H,38,39).
What are the key properties of 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid?
4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid has a molecular weight of 565.63 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid is sourced from PubChem (CID 19010834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).