1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole

C18H14Br3NO — CID 22387663

IUPAC1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole
SMILESCOc1c(Br)cc(-c2ccc(C)n2-c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H14Br3NO/c1-11-3-8-17(22(11)14-6-4-13(19)5-7-14)12-9-15(20)18(23-2)16(21)10-12/h3-10H,1-2H3
InChIKeyZKIVPWQYEOYXEN-UHFFFAOYSA-N
MW500.03 g/mol
LogP6.75
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole

1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole (PubChem CID 22387663) has the molecular formula C18H14Br3NO and a molecular weight of 500.03 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole
PubChem CID22387663
Molecular FormulaC18H14Br3NO
Molecular Weight500.03 g/mol
Exact Mass496.86
IUPAC Name1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole
SMILESCOc1c(Br)cc(-c2ccc(C)n2-c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H14Br3NO/c1-11-3-8-17(22(11)14-6-4-13(19)5-7-14)12-9-15(20)18(23-2)16(21)10-12/h3-10H,1-2H3
InChIKeyZKIVPWQYEOYXEN-UHFFFAOYSA-N
XLogP6.75
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole?
The IUPAC name of 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole (CID 22387663) is 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole is COc1c(Br)cc(-c2ccc(C)n2-c2ccc(Br)cc2)cc1Br.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole?
The InChIKey is ZKIVPWQYEOYXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br3NO/c1-11-3-8-17(22(11)14-6-4-13(19)5-7-14)12-9-15(20)18(23-2)16(21)10-12/h3-10H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole?
1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole has a molecular weight of 500.03 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,5-dibromo-4-methoxyphenyl)-5-methylpyrrole is sourced from PubChem (CID 22387663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).