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

C21H22N2O6 — CID 168561350

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3cccc(OC)c3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H22N2O6/c1-27-16-4-3-5-17(12-16)29-15-8-6-14(7-9-15)22-19-18(21(26)28-2)13-23(10-11-24)20(19)25/h3-9,12,22,24H,10-11,13H2,1-2H3
InChIKeyMRKHFAFLHBCEGE-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.16
Rot. Bonds8

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

methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561350) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561350
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3cccc(OC)c3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H22N2O6/c1-27-16-4-3-5-17(12-16)29-15-8-6-14(7-9-15)22-19-18(21(26)28-2)13-23(10-11-24)20(19)25/h3-9,12,22,24H,10-11,13H2,1-2H3
InChIKeyMRKHFAFLHBCEGE-UHFFFAOYSA-N
XLogP2.16
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561339
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565255
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-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-pyridin-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168565140
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561350) is methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Oc3cccc(OC)c3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is MRKHFAFLHBCEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-16-4-3-5-17(12-16)29-15-8-6-14(7-9-15)22-19-18(21(26)28-2)13-23(10-11-24)20(19)25/h3-9,12,22,24H,10-11,13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.16, 8 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-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).