(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

C18H16F3NO3 — CID 1045745

IUPAC(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C18H16F3NO3/c1-24-15-7-13-12(8-17(23)22-14(13)9-16(15)25-2)10-3-5-11(6-4-10)18(19,20)21/h3-7,9,12H,8H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyCJSVLLIWVMOKJI-LBPRGKRZSA-N
MW351.32 g/mol
LogP4.20
Rot. Bonds3

About (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 1045745) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID1045745
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C18H16F3NO3/c1-24-15-7-13-12(8-17(23)22-14(13)9-16(15)25-2)10-3-5-11(6-4-10)18(19,20)21/h3-7,9,12H,8H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyCJSVLLIWVMOKJI-LBPRGKRZSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (CID 1045745) is (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is COc1cc2c(cc1OC)[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2.
What is the InChIKey of (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CJSVLLIWVMOKJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-24-15-7-13-12(8-17(23)22-14(13)9-16(15)25-2)10-3-5-11(6-4-10)18(19,20)21/h3-7,9,12H,8H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 351.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7-dimethoxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 1045745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).