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

C21H21ClN2O5 — CID 168563700

IUPACmethyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2C(O)c2ccccc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21ClN2O5/c1-29-21(28)16-12-24(9-10-25)20(27)18(16)23-17-8-7-14(22)11-15(17)19(26)13-5-3-2-4-6-13/h2-8,11,19,23,25-26H,9-10,12H2,1H3
InChIKeyTVEIADMDQAFUBN-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.10
Rot. Bonds7

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

methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563700) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563700
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Namemethyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2C(O)c2ccccc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21ClN2O5/c1-29-21(28)16-12-24(9-10-25)20(27)18(16)23-17-8-7-14(22)11-15(17)19(26)13-5-3-2-4-6-13/h2-8,11,19,23,25-26H,9-10,12H2,1H3
InChIKeyTVEIADMDQAFUBN-UHFFFAOYSA-N
XLogP2.10
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562987
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564568
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565328
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563700) is methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Cl)cc2C(O)c2ccccc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TVEIADMDQAFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-29-21(28)16-12-24(9-10-25)20(27)18(16)23-17-8-7-14(22)11-15(17)19(26)13-5-3-2-4-6-13/h2-8,11,19,23,25-26H,9-10,12H2,1H3.
What are the key properties of methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).