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

C17H21BrN2O6 — CID 168564568

IUPACmethyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)cc2C(OC)OC)C(=O)N(CCO)C1
InChIInChI=1S/C17H21BrN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-13-5-4-10(18)8-11(13)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3
InChIKeyRDPUAKDXXKKERL-UHFFFAOYSA-N
MW429.27 g/mol
LogP1.41
Rot. Bonds8

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

methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564568) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564568
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Namemethyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)cc2C(OC)OC)C(=O)N(CCO)C1
InChIInChI=1S/C17H21BrN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-13-5-4-10(18)8-11(13)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3
InChIKeyRDPUAKDXXKKERL-UHFFFAOYSA-N
XLogP1.41
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
methyl 4-(4-acetyl-2-bromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561472
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-[2-(ethylamino)-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562527
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564568) is methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Br)cc2C(OC)OC)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is RDPUAKDXXKKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-13-5-4-10(18)8-11(13)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3.
What are the key properties of methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-bromo-2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).