(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile

C20H10F3N3O2 — CID 155249661

IUPAC(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2ncc3oc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C20H10F3N3O2/c21-20(22,23)13-4-1-5-14(10-13)26-18-15-9-12(3-2-8-24)6-7-16(15)25-11-17(18)28-19(26)27/h1-7,9-11H/b3-2+
InChIKeySVBCFEOXIVKCIH-NSCUHMNNSA-N
MW381.31 g/mol
LogP4.69
Rot. Bonds2

About (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile

(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile (PubChem CID 155249661) has the molecular formula C20H10F3N3O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile
PubChem CID155249661
Molecular FormulaC20H10F3N3O2
Molecular Weight381.31 g/mol
Exact Mass381.07
IUPAC Name(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2ncc3oc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C20H10F3N3O2/c21-20(22,23)13-4-1-5-14(10-13)26-18-15-9-12(3-2-8-24)6-7-16(15)25-11-17(18)28-19(26)27/h1-7,9-11H/b3-2+
InChIKeySVBCFEOXIVKCIH-NSCUHMNNSA-N
XLogP4.69
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile (CID 155249661) is (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile is N#C/C=C/c1ccc2ncc3oc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1.
What is the InChIKey of (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile?
The InChIKey is SVBCFEOXIVKCIH-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H10F3N3O2/c21-20(22,23)13-4-1-5-14(10-13)26-18-15-9-12(3-2-8-24)6-7-16(15)25-11-17(18)28-19(26)27/h1-7,9-11H/b3-2+.
What are the key properties of (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile?
(E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile has a molecular weight of 381.31 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]prop-2-enenitrile is sourced from PubChem (CID 155249661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).