methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate

C20H16BrNO4 — CID 129267315

IUPACmethyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C=O)cc(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H16BrNO4/c1-25-15-9-7-13(8-10-15)19-17(21)11-14(12-23)22(19)18-6-4-3-5-16(18)20(24)26-2/h3-12H,1-2H3
InChIKeyPYFOISOKPOFAGK-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.51
Rot. Bonds5

About methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate

methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate (PubChem CID 129267315) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate
PubChem CID129267315
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Namemethyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C=O)cc(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H16BrNO4/c1-25-15-9-7-13(8-10-15)19-17(21)11-14(12-23)22(19)18-6-4-3-5-16(18)20(24)26-2/h3-12H,1-2H3
InChIKeyPYFOISOKPOFAGK-UHFFFAOYSA-N
XLogP4.51
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate
CID 129267303
methyl 5-ethenyl-2-(4-methoxyphenyl)-1-phenylpyrrole-3-carboxylate
CID 102309545
2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid
CID 129267418
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate (CID 129267315) is methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C=O)cc(Br)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate?
The InChIKey is PYFOISOKPOFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-25-15-9-7-13(8-10-15)19-17(21)11-14(12-23)22(19)18-6-4-3-5-16(18)20(24)26-2/h3-12H,1-2H3.
What are the key properties of methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate?
methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate has a molecular weight of 414.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 129267315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).