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

C22H22N2O7 — CID 168562360

IUPACmethyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(Oc3ccc(C(=O)OC)cc3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N2O7/c1-29-21(27)14-6-8-16(9-7-14)31-17-5-3-4-15(12-17)23-19-18(22(28)30-2)13-24(10-11-25)20(19)26/h3-9,12,23,25H,10-11,13H2,1-2H3
InChIKeyBFGWJKACNUPJBH-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.94
Rot. Bonds8

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

methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562360) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562360
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(Oc3ccc(C(=O)OC)cc3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N2O7/c1-29-21(27)14-6-8-16(9-7-14)31-17-5-3-4-15(12-17)23-19-18(22(28)30-2)13-24(10-11-25)20(19)26/h3-9,12,23,25H,10-11,13H2,1-2H3
InChIKeyBFGWJKACNUPJBH-UHFFFAOYSA-N
XLogP1.94
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(3-pyridin-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168565140
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)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561339
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564606
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562360) is methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(Oc3ccc(C(=O)OC)cc3)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BFGWJKACNUPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-29-21(27)14-6-8-16(9-7-14)31-17-5-3-4-15(12-17)23-19-18(22(28)30-2)13-24(10-11-25)20(19)26/h3-9,12,23,25H,10-11,13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).