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

C21H21FN2O5 — CID 168564606

IUPACmethyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(OCc3ccccc3F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21FN2O5/c1-28-21(27)17-12-24(9-10-25)20(26)19(17)23-15-6-4-7-16(11-15)29-13-14-5-2-3-8-18(14)22/h2-8,11,23,25H,9-10,12-13H2,1H3
InChIKeyFONUREUYKIEFTF-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.08
Rot. Bonds8

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

methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564606) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564606
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Namemethyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(OCc3ccccc3F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21FN2O5/c1-28-21(27)17-12-24(9-10-25)20(26)19(17)23-15-6-4-7-16(11-15)29-13-14-5-2-3-8-18(14)22/h2-8,11,23,25H,9-10,12-13H2,1H3
InChIKeyFONUREUYKIEFTF-UHFFFAOYSA-N
XLogP2.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563491
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-pyridin-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168565140
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 4-[3-fluoro-4-(3-methoxypropoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563719
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561168

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564606) is methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(OCc3ccccc3F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is FONUREUYKIEFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-28-21(27)17-12-24(9-10-25)20(26)19(17)23-15-6-4-7-16(11-15)29-13-14-5-2-3-8-18(14)22/h2-8,11,23,25H,9-10,12-13H2,1H3.
What are the key properties of methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).