methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate

C16H16F3NO6S — CID 166444381

IUPACmethyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate
SMILESCOC(=O)/C=C1/Cc2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)OC
InChIInChI=1S/C16H16F3NO6S/c1-25-14(21)8-11-7-10-5-3-4-6-12(10)20(13(11)9-15(22)26-2)27(23,24)16(17,18)19/h3-6,8,13H,7,9H2,1-2H3/b11-8-/t13-/m0/s1
InChIKeyUGJPZPBITGDQQS-ZWXCPPHNSA-N
MW407.37 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate

methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate (PubChem CID 166444381) has the molecular formula C16H16F3NO6S and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate
PubChem CID166444381
Molecular FormulaC16H16F3NO6S
Molecular Weight407.37 g/mol
Exact Mass407.07
IUPAC Namemethyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate
SMILESCOC(=O)/C=C1/Cc2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)OC
InChIInChI=1S/C16H16F3NO6S/c1-25-14(21)8-11-7-10-5-3-4-6-12(10)20(13(11)9-15(22)26-2)27(23,24)16(17,18)19/h3-6,8,13H,7,9H2,1-2H3/b11-8-/t13-/m0/s1
InChIKeyUGJPZPBITGDQQS-ZWXCPPHNSA-N
XLogP1.93
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate (CID 166444381) is methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate is COC(=O)/C=C1/Cc2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate?
The InChIKey is UGJPZPBITGDQQS-ZWXCPPHNSA-N. The full InChI is InChI=1S/C16H16F3NO6S/c1-25-14(21)8-11-7-10-5-3-4-6-12(10)20(13(11)9-15(22)26-2)27(23,24)16(17,18)19/h3-6,8,13H,7,9H2,1-2H3/b11-8-/t13-/m0/s1.
What are the key properties of methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate?
methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate has a molecular weight of 407.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate is sourced from PubChem (CID 166444381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).