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

C22H23N3O6 — CID 168561339

IUPACmethyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C(=O)Nc3ccc(OC)cc3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H23N3O6/c1-30-17-8-6-15(7-9-17)24-20(27)14-4-3-5-16(12-14)23-19-18(22(29)31-2)13-25(10-11-26)21(19)28/h3-9,12,23,26H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyTVYJLYACBMWJJH-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.62
Rot. Bonds8

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

methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561339) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561339
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(C(=O)Nc3ccc(OC)cc3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H23N3O6/c1-30-17-8-6-15(7-9-17)24-20(27)14-4-3-5-16(12-14)23-19-18(22(29)31-2)13-25(10-11-26)21(19)28/h3-9,12,23,26H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyTVYJLYACBMWJJH-UHFFFAOYSA-N
XLogP1.62
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562282
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565255
methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562665
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561339) is methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(C(=O)Nc3ccc(OC)cc3)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TVYJLYACBMWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-30-17-8-6-15(7-9-17)24-20(27)14-4-3-5-16(12-14)23-19-18(22(29)31-2)13-25(10-11-26)21(19)28/h3-9,12,23,26H,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).