4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid

C25H22F3NO4S — CID 23650091

IUPAC4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO4S/c26-25(27,28)24-20(16-5-2-1-3-6-16)14-19(34-24)15-33-18-8-9-21-17(13-18)7-4-12-29(21)22(30)10-11-23(31)32/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H,31,32)
InChIKeyGIYOESSZSCQHFD-UHFFFAOYSA-N
MW489.52 g/mol
LogP6.16
Rot. Bonds7

About 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid

4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid (PubChem CID 23650091) has the molecular formula C25H22F3NO4S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid
PubChem CID23650091
Molecular FormulaC25H22F3NO4S
Molecular Weight489.52 g/mol
Exact Mass489.12
IUPAC Name4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO4S/c26-25(27,28)24-20(16-5-2-1-3-6-16)14-19(34-24)15-33-18-8-9-21-17(13-18)7-4-12-29(21)22(30)10-11-23(31)32/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H,31,32)
InChIKeyGIYOESSZSCQHFD-UHFFFAOYSA-N
XLogP6.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid (CID 23650091) is 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid?
The InChIKey is GIYOESSZSCQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4S/c26-25(27,28)24-20(16-5-2-1-3-6-16)14-19(34-24)15-33-18-8-9-21-17(13-18)7-4-12-29(21)22(30)10-11-23(31)32/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H,31,32).
What are the key properties of 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid?
4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid has a molecular weight of 489.52 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[6-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]butanoic acid is sourced from PubChem (CID 23650091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).