2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid

C29H28BrNO4 — CID 129267418

IUPAC2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(-n3c(CC(C)C)cc(Br)c3-c3ccc(OC)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H28BrNO4/c1-18(2)15-22-17-26(30)28(20-7-12-24(35-4)13-8-20)31(22)27-14-9-21(16-25(27)29(32)33)19-5-10-23(34-3)11-6-19/h5-14,16-18H,15H2,1-4H3,(H,32,33)
InChIKeyYWBQBQASELABDT-UHFFFAOYSA-N
MW534.45 g/mol
LogP7.49
Rot. Bonds8

About 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid

2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid (PubChem CID 129267418) has the molecular formula C29H28BrNO4 and a molecular weight of 534.45 g/mol. Its IUPAC name is 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid
PubChem CID129267418
Molecular FormulaC29H28BrNO4
Molecular Weight534.45 g/mol
Exact Mass533.12
IUPAC Name2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(-n3c(CC(C)C)cc(Br)c3-c3ccc(OC)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H28BrNO4/c1-18(2)15-22-17-26(30)28(20-7-12-24(35-4)13-8-20)31(22)27-14-9-21(16-25(27)29(32)33)19-5-10-23(34-3)11-6-19/h5-14,16-18H,15H2,1-4H3,(H,32,33)
InChIKeyYWBQBQASELABDT-UHFFFAOYSA-N
XLogP7.49
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid?
The IUPAC name of 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid (CID 129267418) is 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid.
What is the SMILES notation for 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid?
The canonical SMILES for 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid is COc1ccc(-c2ccc(-n3c(CC(C)C)cc(Br)c3-c3ccc(OC)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid?
The InChIKey is YWBQBQASELABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO4/c1-18(2)15-22-17-26(30)28(20-7-12-24(35-4)13-8-20)31(22)27-14-9-21(16-25(27)29(32)33)19-5-10-23(34-3)11-6-19/h5-14,16-18H,15H2,1-4H3,(H,32,33).
What are the key properties of 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid?
2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid has a molecular weight of 534.45 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 129267418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).