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

C24H18F3NO3 — CID 68654364

IUPAC4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3NC2=O)cc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)20-8-5-15(6-9-20)17-7-10-21-18(12-17)13-19(22(29)28-21)11-14-1-3-16(4-2-14)23(30)31/h1-10,12,19H,11,13H2,(H,28,29)(H,30,31)
InChIKeyPLBOBZDSQHBGJN-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.42
Rot. Bonds4

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

4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid (PubChem CID 68654364) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid
PubChem CID68654364
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3NC2=O)cc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)20-8-5-15(6-9-20)17-7-10-21-18(12-17)13-19(22(29)28-21)11-14-1-3-16(4-2-14)23(30)31/h1-10,12,19H,11,13H2,(H,28,29)(H,30,31)
InChIKeyPLBOBZDSQHBGJN-UHFFFAOYSA-N
XLogP5.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid (CID 68654364) is 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3NC2=O)cc1.
What is the InChIKey of 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid?
The InChIKey is PLBOBZDSQHBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c25-24(26,27)20-8-5-15(6-9-20)17-7-10-21-18(12-17)13-19(22(29)28-21)11-14-1-3-16(4-2-14)23(30)31/h1-10,12,19H,11,13H2,(H,28,29)(H,30,31).
What are the key properties of 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid?
4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid has a molecular weight of 425.41 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 68654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).