methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate

C18H17F3N2O4 — CID 142541258

IUPACmethyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2C)noc1/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-10-7-5-6-8-11(10)14-13(17(25)26-4)15(27-22-14)12(9-23(2)3)16(24)18(19,20)21/h5-9H,1-4H3/b12-9-
InChIKeyNZPQEVHVHYNVPD-XFXZXTDPSA-N
MW382.34 g/mol
LogP3.47
Rot. Bonds5

About methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate

methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate (PubChem CID 142541258) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate
PubChem CID142541258
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Namemethyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2C)noc1/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-10-7-5-6-8-11(10)14-13(17(25)26-4)15(27-22-14)12(9-23(2)3)16(24)18(19,20)21/h5-9H,1-4H3/b12-9-
InChIKeyNZPQEVHVHYNVPD-XFXZXTDPSA-N
XLogP3.47
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.47
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 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate (CID 142541258) is methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccccc2C)noc1/C(=C/N(C)C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is NZPQEVHVHYNVPD-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-10-7-5-6-8-11(10)14-13(17(25)26-4)15(27-22-14)12(9-23(2)3)16(24)18(19,20)21/h5-9H,1-4H3/b12-9-.
What are the key properties of methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 142541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).