methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate

C17H19F3N2O4 — CID 103598129

IUPACmethyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(CC(=O)N(C)C)CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-21(2)15(24)10-22(11-17(18,19)20)14(23)9-6-12-4-7-13(8-5-12)16(25)26-3/h4-9H,10-11H2,1-3H3
InChIKeyPASYCOKOMFZIOA-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.97
Rot. Bonds6

About methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 103598129) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID103598129
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Namemethyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(CC(=O)N(C)C)CC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-21(2)15(24)10-22(11-17(18,19)20)14(23)9-6-12-4-7-13(8-5-12)16(25)26-3/h4-9H,10-11H2,1-3H3
InChIKeyPASYCOKOMFZIOA-UHFFFAOYSA-N
XLogP1.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-oxoethyl]-3-(furan-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103597968
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60946492
(E)-N-(2,2-dimethylpropyl)-3-phenyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531150
methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 51267119
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate (CID 103598129) is methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)N(CC(=O)N(C)C)CC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PASYCOKOMFZIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-21(2)15(24)10-22(11-17(18,19)20)14(23)9-6-12-4-7-13(8-5-12)16(25)26-3/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 372.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 103598129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).