ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H23F4NO3 — CID 74719095

IUPACethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H23F4NO3/c1-3-34-25(33)22-14(2)31-20-12-16(15-8-10-17(27)11-9-15)13-21(32)24(20)23(22)18-6-4-5-7-19(18)26(28,29)30/h4-11,16,22-23H,3,12-13H2,1-2H3
InChIKeyOKTYFOOMHAUXDP-UHFFFAOYSA-N
MW473.47 g/mol
LogP5.98
Rot. Bonds4

About ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 74719095) has the molecular formula C26H23F4NO3 and a molecular weight of 473.47 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID74719095
Molecular FormulaC26H23F4NO3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Nameethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H23F4NO3/c1-3-34-25(33)22-14(2)31-20-12-16(15-8-10-17(27)11-9-15)13-21(32)24(20)23(22)18-6-4-5-7-19(18)26(28,29)30/h4-11,16,22-23H,3,12-13H2,1-2H3
InChIKeyOKTYFOOMHAUXDP-UHFFFAOYSA-N
XLogP5.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 74719095) is ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is OKTYFOOMHAUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO3/c1-3-34-25(33)22-14(2)31-20-12-16(15-8-10-17(27)11-9-15)13-21(32)24(20)23(22)18-6-4-5-7-19(18)26(28,29)30/h4-11,16,22-23H,3,12-13H2,1-2H3.
What are the key properties of ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 473.47 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 74719095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).