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

C21H20N2O7 — CID 168565798

IUPACmethyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H20N2O7/c1-27-21(26)16-11-23(8-9-24)20(25)19(16)22-13-2-4-14(5-3-13)30-15-6-7-17-18(10-15)29-12-28-17/h2-7,10,22,24H,8-9,11-12H2,1H3
InChIKeyVIMGPECVKSIAFN-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.88
Rot. Bonds7

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

methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565798) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565798
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H20N2O7/c1-27-21(26)16-11-23(8-9-24)20(25)19(16)22-13-2-4-14(5-3-13)30-15-6-7-17-18(10-15)29-12-28-17/h2-7,10,22,24H,8-9,11-12H2,1H3
InChIKeyVIMGPECVKSIAFN-UHFFFAOYSA-N
XLogP1.88
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561350
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565696
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565798) is methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Oc3ccc4c(c3)OCO4)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VIMGPECVKSIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-27-21(26)16-11-23(8-9-24)20(25)19(16)22-13-2-4-14(5-3-13)30-15-6-7-17-18(10-15)29-12-28-17/h2-7,10,22,24H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).