3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid

C20H18F3NO4 — CID 68654029

IUPAC3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
SMILESCOc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)CC(CCC(=O)O)C(=O)N2
InChIInChI=1S/C20H18F3NO4/c1-28-17-10-16-13(8-12(19(27)24-16)4-7-18(25)26)9-15(17)11-2-5-14(6-3-11)20(21,22)23/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,24,27)(H,25,26)
InChIKeySOPWSLFRMOLAOH-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.36
Rot. Bonds5

About 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid

3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid (PubChem CID 68654029) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
PubChem CID68654029
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
SMILESCOc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)CC(CCC(=O)O)C(=O)N2
InChIInChI=1S/C20H18F3NO4/c1-28-17-10-16-13(8-12(19(27)24-16)4-7-18(25)26)9-15(17)11-2-5-14(6-3-11)20(21,22)23/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,24,27)(H,25,26)
InChIKeySOPWSLFRMOLAOH-UHFFFAOYSA-N
XLogP4.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The IUPAC name of 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid (CID 68654029) is 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid is COc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)CC(CCC(=O)O)C(=O)N2.
What is the InChIKey of 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
The InChIKey is SOPWSLFRMOLAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-28-17-10-16-13(8-12(19(27)24-16)4-7-18(25)26)9-15(17)11-2-5-14(6-3-11)20(21,22)23/h2-3,5-6,9-10,12H,4,7-8H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid?
3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid has a molecular weight of 393.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 68654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).