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

C16H16F4N2O5 — CID 168564139

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2OC(F)(F)C(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C16H16F4N2O5/c1-26-14(25)9-8-22(6-7-23)13(24)12(9)21-10-4-2-3-5-11(10)27-16(19,20)15(17)18/h2-5,15,21,23H,6-8H2,1H3
InChIKeyQQTIKYGHTYARGP-UHFFFAOYSA-N
MW392.31 g/mol
LogP1.60
Rot. Bonds8

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168564139) has the molecular formula C16H16F4N2O5 and a molecular weight of 392.31 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168564139
Molecular FormulaC16H16F4N2O5
Molecular Weight392.31 g/mol
Exact Mass392.10
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2OC(F)(F)C(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C16H16F4N2O5/c1-26-14(25)9-8-22(6-7-23)13(24)12(9)21-10-4-2-3-5-11(10)27-16(19,20)15(17)18/h2-5,15,21,23H,6-8H2,1H3
InChIKeyQQTIKYGHTYARGP-UHFFFAOYSA-N
XLogP1.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[3-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562445
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate (CID 168564139) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2OC(F)(F)C(F)F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is QQTIKYGHTYARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O5/c1-26-14(25)9-8-22(6-7-23)13(24)12(9)21-10-4-2-3-5-11(10)27-16(19,20)15(17)18/h2-5,15,21,23H,6-8H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 392.31 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).