ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate

C24H24Cl2F3NO4 — CID 151069829

IUPACethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]([C@H](C(=O)OC)c2cc(Cl)cc(Cl)c2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C24H24Cl2F3NO4/c1-4-23(22(32)34-5-2)12-18(17-10-14(24(27,28)29)6-7-19(17)30-23)20(21(31)33-3)13-8-15(25)11-16(26)9-13/h6-11,18,20,30H,4-5,12H2,1-3H3/t18-,20+,23+/m0/s1
InChIKeyMHXDVBBIYNONEV-JXHRLWIKSA-N
MW518.36 g/mol
LogP6.58
Rot. Bonds6

About ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate

ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate (PubChem CID 151069829) has the molecular formula C24H24Cl2F3NO4 and a molecular weight of 518.36 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
PubChem CID151069829
Molecular FormulaC24H24Cl2F3NO4
Molecular Weight518.36 g/mol
Exact Mass517.10
IUPAC Nameethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]([C@H](C(=O)OC)c2cc(Cl)cc(Cl)c2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C24H24Cl2F3NO4/c1-4-23(22(32)34-5-2)12-18(17-10-14(24(27,28)29)6-7-19(17)30-23)20(21(31)33-3)13-8-15(25)11-16(26)9-13/h6-11,18,20,30H,4-5,12H2,1-3H3/t18-,20+,23+/m0/s1
InChIKeyMHXDVBBIYNONEV-JXHRLWIKSA-N
XLogP6.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate (CID 151069829) is ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]([C@H](C(=O)OC)c2cc(Cl)cc(Cl)c2)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The InChIKey is MHXDVBBIYNONEV-JXHRLWIKSA-N. The full InChI is InChI=1S/C24H24Cl2F3NO4/c1-4-23(22(32)34-5-2)12-18(17-10-14(24(27,28)29)6-7-19(17)30-23)20(21(31)33-3)13-8-15(25)11-16(26)9-13/h6-11,18,20,30H,4-5,12H2,1-3H3/t18-,20+,23+/m0/s1.
What are the key properties of ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate has a molecular weight of 518.36 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[(1S)-1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate is sourced from PubChem (CID 151069829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).