2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid

C18H13F4NO3 — CID 68653875

IUPAC2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2NC1=O
InChIInChI=1S/C18H13F4NO3/c19-14-7-10(1-3-13(14)18(20,21)22)9-2-4-15-11(5-9)6-12(8-16(24)25)17(26)23-15/h1-5,7,12H,6,8H2,(H,23,26)(H,24,25)
InChIKeyIXEPPRSJLHPTRS-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.10
Rot. Bonds3

About 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid

2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid (PubChem CID 68653875) has the molecular formula C18H13F4NO3 and a molecular weight of 367.30 g/mol. Its IUPAC name is 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
PubChem CID68653875
Molecular FormulaC18H13F4NO3
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Name2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2NC1=O
InChIInChI=1S/C18H13F4NO3/c19-14-7-10(1-3-13(14)18(20,21)22)9-2-4-15-11(5-9)6-12(8-16(24)25)17(26)23-15/h1-5,7,12H,6,8H2,(H,23,26)(H,24,25)
InChIKeyIXEPPRSJLHPTRS-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid (CID 68653875) is 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid is O=C(O)CC1Cc2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2NC1=O.
What is the InChIKey of 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The InChIKey is IXEPPRSJLHPTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO3/c19-14-7-10(1-3-13(14)18(20,21)22)9-2-4-15-11(5-9)6-12(8-16(24)25)17(26)23-15/h1-5,7,12H,6,8H2,(H,23,26)(H,24,25).
What are the key properties of 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid has a molecular weight of 367.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid is sourced from PubChem (CID 68653875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).