methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C20H18BrNO3 — CID 71812863

IUPACmethyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2OC)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H18BrNO3/c1-13-17(20(23)25-3)12-18(16-6-4-5-7-19(16)24-2)22(13)15-10-8-14(21)9-11-15/h4-12H,1-3H3
InChIKeyNLCOXRRZAWUOFZ-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.01
Rot. Bonds4

About methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate

methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 71812863) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID71812863
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namemethyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2OC)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H18BrNO3/c1-13-17(20(23)25-3)12-18(16-6-4-5-7-19(16)24-2)22(13)15-10-8-14(21)9-11-15/h4-12H,1-3H3
InChIKeyNLCOXRRZAWUOFZ-UHFFFAOYSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 4715432
5-(2-methoxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828514
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
methyl 5-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62267837
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
CID 10090633
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 71812863) is methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2OC)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is NLCOXRRZAWUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-13-17(20(23)25-3)12-18(16-6-4-5-7-19(16)24-2)22(13)15-10-8-14(21)9-11-15/h4-12H,1-3H3.
What are the key properties of methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 71812863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).