5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid

C26H18BrF4NO4 — CID 10099424

IUPAC5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C26H18BrF4NO4/c1-14-2-7-22(32(14)18-6-9-24(36-26(30)31)20(12-18)25(33)34)19-10-16(27)4-8-23(19)35-13-15-3-5-17(28)11-21(15)29/h2-12,26H,13H2,1H3,(H,33,34)
InChIKeyQABXRCXETWCTJT-UHFFFAOYSA-N
MW564.33 g/mol
LogP7.37
Rot. Bonds8

About 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid

5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid (PubChem CID 10099424) has the molecular formula C26H18BrF4NO4 and a molecular weight of 564.33 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid
PubChem CID10099424
Molecular FormulaC26H18BrF4NO4
Molecular Weight564.33 g/mol
Exact Mass563.04
IUPAC Name5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C26H18BrF4NO4/c1-14-2-7-22(32(14)18-6-9-24(36-26(30)31)20(12-18)25(33)34)19-10-16(27)4-8-23(19)35-13-15-3-5-17(28)11-21(15)29/h2-12,26H,13H2,1H3,(H,33,34)
InChIKeyQABXRCXETWCTJT-UHFFFAOYSA-N
XLogP7.37
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.33
LogP ≤ 57.37
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 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid?
The IUPAC name of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid (CID 10099424) is 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid?
The canonical SMILES for 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(OC(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid?
The InChIKey is QABXRCXETWCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrF4NO4/c1-14-2-7-22(32(14)18-6-9-24(36-26(30)31)20(12-18)25(33)34)19-10-16(27)4-8-23(19)35-13-15-3-5-17(28)11-21(15)29/h2-12,26H,13H2,1H3,(H,33,34).
What are the key properties of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid?
5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid has a molecular weight of 564.33 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 10099424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).