3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C52H42F4N2O6 — CID 159385458

About 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 159385458) has the molecular formula C52H42F4N2O6 and a molecular weight of 866.91 g/mol. Its IUPAC name is 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• PubChem CID: 159385458
• Molecular Formula: C52H42F4N2O6
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.30
• IUPAC Name: 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2OCc2ccc(F)cc2F)c1.Cc1ccc(-c2ccccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H23F2NO3.C25H19F2NO3/c1-3-32-27(31)19-7-6-8-22(15-19)30-18(2)11-14-25(30)23-9-4-5-10-26(23)33-17-20-12-13-21(28)16-24(20)29;1-16-9-12-23(28(16)20-6-4-5-17(13-20)25(29)30)21-7-2-3-8-24(21)31-15-18-10-11-19(26)14-22(18)27/h4-16H,3,17H2,1-2H3;2-14H,15H2,1H3,(H,29,30)
• InChIKey: LLKZPOYLCVNFOH-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 91.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 159385458) is 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

What is the SMILES notation for 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The canonical SMILES for 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2OCc2ccc(F)cc2F)c1.Cc1ccc(-c2ccccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The InChIKey is LLKZPOYLCVNFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3.C25H19F2NO3/c1-3-32-27(31)19-7-6-8-22(15-19)30-18(2)11-14-25(30)23-9-4-5-10-26(23)33-17-20-12-13-21(28)16-24(20)29;1-16-9-12-23(28(16)20-6-4-5-17(13-20)25(29)30)21-7-2-3-8-24(21)31-15-18-10-11-19(26)14-22(18)27/h4-16H,3,17H2,1-2H3;2-14H,15H2,1H3,(H,29,30).

What are the key properties of 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 866.91 g/mol, XLogP of 12.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 159385458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).