[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate

C21H12F3NO3 — CID 155557466

IUPAC[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate
SMILESO=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccco1
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)15-9-6-13(7-10-15)16-11-8-14-3-1-4-17(19(14)25-16)28-20(26)18-5-2-12-27-18/h1-12H
InChIKeySOFVQQYTSGDBPW-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.73
Rot. Bonds3

About [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate

[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate (PubChem CID 155557466) has the molecular formula C21H12F3NO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate
PubChem CID155557466
Molecular FormulaC21H12F3NO3
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate
SMILESO=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccco1
InChIInChI=1S/C21H12F3NO3/c22-21(23,24)15-9-6-13(7-10-15)16-11-8-14-3-1-4-17(19(14)25-16)28-20(26)18-5-2-12-27-18/h1-12H
InChIKeySOFVQQYTSGDBPW-UHFFFAOYSA-N
XLogP5.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate (CID 155557466) is [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate is O=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccco1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate?
The InChIKey is SOFVQQYTSGDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3/c22-21(23,24)15-9-6-13(7-10-15)16-11-8-14-3-1-4-17(19(14)25-16)28-20(26)18-5-2-12-27-18/h1-12H.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate?
[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] furan-2-carboxylate is sourced from PubChem (CID 155557466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).