(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

C15H11ClF3NO — CID 5327819

IUPAC(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
SMILESO=C1C[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m0/s1
InChIKeyVZMTWEKKZZHRRG-AWEZNQCLSA-N
MW313.71 g/mol
LogP3.90
Rot. Bonds

About (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (PubChem CID 5327819) has the molecular formula C15H11ClF3NO and a molecular weight of 313.71 g/mol. Its IUPAC name is (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
PubChem CID5327819
Molecular FormulaC15H11ClF3NO
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC Name(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
SMILESO=C1C[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m0/s1
InChIKeyVZMTWEKKZZHRRG-AWEZNQCLSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one?
The IUPAC name of (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (CID 5327819) is (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one?
The canonical SMILES for (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one is O=C1C[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one?
The InChIKey is VZMTWEKKZZHRRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one?
(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one has a molecular weight of 313.71 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 5327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).