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

C35H38F3NO4 — CID 19010842

IUPACethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2ccc(OC(CCC(F)(F)F)c3ccc(CC(C)C)cc3)cc2)c2ccccn12
InChIInChI=1S/C35H38F3NO4/c1-4-42-33(40)10-7-8-28-23-30(31-9-5-6-21-39(28)31)34(41)27-15-17-29(18-16-27)43-32(19-20-35(36,37)38)26-13-11-25(12-14-26)22-24(2)3/h5-6,9,11-18,21,23-24,32H,4,7-8,10,19-20,22H2,1-3H3
InChIKeyUTGCWDJGPMVYJR-UHFFFAOYSA-N
MW593.69 g/mol
LogP8.72
Rot. Bonds14

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

ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate (PubChem CID 19010842) has the molecular formula C35H38F3NO4 and a molecular weight of 593.69 g/mol. Its IUPAC name is ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
PubChem CID19010842
Molecular FormulaC35H38F3NO4
Molecular Weight593.69 g/mol
Exact Mass593.28
IUPAC Nameethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2ccc(OC(CCC(F)(F)F)c3ccc(CC(C)C)cc3)cc2)c2ccccn12
InChIInChI=1S/C35H38F3NO4/c1-4-42-33(40)10-7-8-28-23-30(31-9-5-6-21-39(28)31)34(41)27-15-17-29(18-16-27)43-32(19-20-35(36,37)38)26-13-11-25(12-14-26)22-24(2)3/h5-6,9,11-18,21,23-24,32H,4,7-8,10,19-20,22H2,1-3H3
InChIKeyUTGCWDJGPMVYJR-UHFFFAOYSA-N
XLogP8.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate (CID 19010842) is ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2ccc(OC(CCC(F)(F)F)c3ccc(CC(C)C)cc3)cc2)c2ccccn12.
What is the InChIKey of ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
The InChIKey is UTGCWDJGPMVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3NO4/c1-4-42-33(40)10-7-8-28-23-30(31-9-5-6-21-39(28)31)34(41)27-15-17-29(18-16-27)43-32(19-20-35(36,37)38)26-13-11-25(12-14-26)22-24(2)3/h5-6,9,11-18,21,23-24,32H,4,7-8,10,19-20,22H2,1-3H3.
What are the key properties of ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate?
ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 593.69 g/mol, XLogP of 8.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-[4,4,4-trifluoro-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 19010842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).