ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate

C29H24F3NO4 — CID 167492121

IUPACethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C29H24F3NO4/c1-2-36-24(35)17-16-23(34)27-28(37-18-19-10-5-3-6-11-19)26(29(30,31)32)25-21(14-9-15-22(25)33-27)20-12-7-4-8-13-20/h3-15H,2,16-18H2,1H3
InChIKeyHFIRWDHFEZCHBF-UHFFFAOYSA-N
MW507.51 g/mol
LogP7.03
Rot. Bonds9

About ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate

ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate (PubChem CID 167492121) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate
PubChem CID167492121
Molecular FormulaC29H24F3NO4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Nameethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate
SMILESCCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1OCc1ccccc1
InChIInChI=1S/C29H24F3NO4/c1-2-36-24(35)17-16-23(34)27-28(37-18-19-10-5-3-6-11-19)26(29(30,31)32)25-21(14-9-15-22(25)33-27)20-12-7-4-8-13-20/h3-15H,2,16-18H2,1H3
InChIKeyHFIRWDHFEZCHBF-UHFFFAOYSA-N
XLogP7.03
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate (CID 167492121) is ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate is CCOC(=O)CCC(=O)c1nc2cccc(-c3ccccc3)c2c(C(F)(F)F)c1OCc1ccccc1.
What is the InChIKey of ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate?
The InChIKey is HFIRWDHFEZCHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO4/c1-2-36-24(35)17-16-23(34)27-28(37-18-19-10-5-3-6-11-19)26(29(30,31)32)25-21(14-9-15-22(25)33-27)20-12-7-4-8-13-20/h3-15H,2,16-18H2,1H3.
What are the key properties of ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate?
ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate has a molecular weight of 507.51 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[5-phenyl-3-phenylmethoxy-4-(trifluoromethyl)quinolin-2-yl]butanoate is sourced from PubChem (CID 167492121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).