methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C16H17F3N2O6 — CID 168565282

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2OC)C(=O)N(CCO)C1
InChIInChI=1S/C16H17F3N2O6/c1-25-12-7-9(27-16(17,18)19)3-4-11(12)20-13-10(15(24)26-2)8-21(5-6-22)14(13)23/h3-4,7,20,22H,5-6,8H2,1-2H3
InChIKeyKYEJEKCNKBYICY-UHFFFAOYSA-N
MW390.31 g/mol
LogP1.27
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565282) has the molecular formula C16H17F3N2O6 and a molecular weight of 390.31 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565282
Molecular FormulaC16H17F3N2O6
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2OC)C(=O)N(CCO)C1
InChIInChI=1S/C16H17F3N2O6/c1-25-12-7-9(27-16(17,18)19)3-4-11(12)20-13-10(15(24)26-2)8-21(5-6-22)14(13)23/h3-4,7,20,22H,5-6,8H2,1-2H3
InChIKeyKYEJEKCNKBYICY-UHFFFAOYSA-N
XLogP1.27
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-[4-[(2,4-dimethoxyphenyl)sulfamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565059
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561287
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565282) is methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2OC)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KYEJEKCNKBYICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-25-12-7-9(27-16(17,18)19)3-4-11(12)20-13-10(15(24)26-2)8-21(5-6-22)14(13)23/h3-4,7,20,22H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).