3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid

C25H20ClNO3 — CID 11640317

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20ClNO3/c1-17-10-12-23(27(17)21-9-5-8-19(14-21)25(28)29)22-15-20(26)11-13-24(22)30-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29)
InChIKeyCTWMOHWXXKFQHS-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.38
Rot. Bonds6

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 11640317) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
PubChem CID11640317
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20ClNO3/c1-17-10-12-23(27(17)21-9-5-8-19(14-21)25(28)29)22-15-20(26)11-13-24(22)30-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29)
InChIKeyCTWMOHWXXKFQHS-UHFFFAOYSA-N
XLogP6.38
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid (CID 11640317) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is CTWMOHWXXKFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-17-10-12-23(27(17)21-9-5-8-19(14-21)25(28)29)22-15-20(26)11-13-24(22)30-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,28,29).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 417.89 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11640317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).