ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate

C25H17ClF3NO5 — CID 67607696

IUPACethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H17ClF3NO5/c1-2-33-24(32)21-22(30-20-13-15(26)5-12-19(20)23(21)31)14-3-6-16(7-4-14)34-17-8-10-18(11-9-17)35-25(27,28)29/h3-13H,2H2,1H3,(H,30,31)
InChIKeyOBXPVMUFLIMFTP-UHFFFAOYSA-N
MW503.86 g/mol
LogP6.72
Rot. Bonds6

About ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate

ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate (PubChem CID 67607696) has the molecular formula C25H17ClF3NO5 and a molecular weight of 503.86 g/mol. Its IUPAC name is ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
PubChem CID67607696
Molecular FormulaC25H17ClF3NO5
Molecular Weight503.86 g/mol
Exact Mass503.07
IUPAC Nameethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H17ClF3NO5/c1-2-33-24(32)21-22(30-20-13-15(26)5-12-19(20)23(21)31)14-3-6-16(7-4-14)34-17-8-10-18(11-9-17)35-25(27,28)29/h3-13H,2H2,1H3,(H,30,31)
InChIKeyOBXPVMUFLIMFTP-UHFFFAOYSA-N
XLogP6.72
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
CID 67889905
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887
ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 142432557
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
3-chloro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 67617538
ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate
CID 69473465
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate (CID 67607696) is ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate?
The InChIKey is OBXPVMUFLIMFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3NO5/c1-2-33-24(32)21-22(30-20-13-15(26)5-12-19(20)23(21)31)14-3-6-16(7-4-14)34-17-8-10-18(11-9-17)35-25(27,28)29/h3-13H,2H2,1H3,(H,30,31).
What are the key properties of ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate?
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate has a molecular weight of 503.86 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 67607696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).