6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate

C21H9Cl2F3NO3- — CID 2025545

IUPAC6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H10Cl2F3NO3/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1
InChIKeyXQTPQXPTROCRLF-UHFFFAOYSA-M
MW451.21 g/mol
LogP5.85
Rot. Bonds3

About 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate

6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate (PubChem CID 2025545) has the molecular formula C21H9Cl2F3NO3- and a molecular weight of 451.21 g/mol. Its IUPAC name is 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Name6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate
PubChem CID2025545
Molecular FormulaC21H9Cl2F3NO3-
Molecular Weight451.21 g/mol
Exact Mass449.99
IUPAC Name6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H10Cl2F3NO3/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1
InChIKeyXQTPQXPTROCRLF-UHFFFAOYSA-M
XLogP5.85
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.21
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl]quinoline-4-carboxylate
CID 2554599
2-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 3320356
potassium 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 23688647
6-fluoro-2-[5-(2-fluorophenyl)furan-2-yl]quinoline-4-carboxylate
CID 7172625
2-[5-(2-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
CID 2147629
N-(3-chlorophenyl)-2-[5-(2,5-dichlorophenyl)furan-2-yl]quinoline-4-carboxamide
CID 3320353
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3643749
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
CID 3444005
2-[5-(3-bromophenyl)furan-2-yl]-6-methylquinoline-4-carboxylate
CID 4093975
2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
CID 46779410
6-fluoro-2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7452999

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate?
The IUPAC name of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate (CID 2025545) is 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate.
What is the SMILES notation for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate?
The canonical SMILES for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate is O=C([O-])c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate?
The InChIKey is XQTPQXPTROCRLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H10Cl2F3NO3/c22-11-2-4-16-12(8-11)13(20(28)29)9-17(27-16)19-6-5-18(30-19)14-7-10(21(24,25)26)1-3-15(14)23/h1-9H,(H,28,29)/p-1.
What are the key properties of 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate?
6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate has a molecular weight of 451.21 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]quinoline-4-carboxylate is sourced from PubChem (CID 2025545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).