3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C26H23NO4 — CID 58854222

IUPAC3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(COc2ccccc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H23NO4/c1-18-10-15-24(27(18)21-7-5-6-20(16-21)26(28)29)23-8-3-4-9-25(23)31-17-19-11-13-22(30-2)14-12-19/h3-16H,17H2,1-2H3,(H,28,29)
InChIKeyXLGBEBMEBKKGNV-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.74
Rot. Bonds7

About 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 58854222) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID58854222
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(COc2ccccc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H23NO4/c1-18-10-15-24(27(18)21-7-5-6-20(16-21)26(28)29)23-8-3-4-9-25(23)31-17-19-11-13-22(30-2)14-12-19/h3-16H,17H2,1-2H3,(H,28,29)
InChIKeyXLGBEBMEBKKGNV-UHFFFAOYSA-N
XLogP5.74
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 58854222) is 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is COc1ccc(COc2ccccc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is XLGBEBMEBKKGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-18-10-15-24(27(18)21-7-5-6-20(16-21)26(28)29)23-8-3-4-9-25(23)31-17-19-11-13-22(30-2)14-12-19/h3-16H,17H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-methoxyphenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 58854222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).