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

C26H20BrF2NO4 — CID 10459580

IUPAC5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C26H20BrF2NO4/c1-15-3-8-23(30(15)19-7-10-24(33-2)21(13-19)26(31)32)20-11-17(27)5-9-25(20)34-14-16-4-6-18(28)12-22(16)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyMYIPXSGTPKNZDQ-UHFFFAOYSA-N
MW528.35 g/mol
LogP6.78
Rot. Bonds7

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

5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid (PubChem CID 10459580) has the molecular formula C26H20BrF2NO4 and a molecular weight of 528.35 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid
PubChem CID10459580
Molecular FormulaC26H20BrF2NO4
Molecular Weight528.35 g/mol
Exact Mass527.05
IUPAC Name5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C26H20BrF2NO4/c1-15-3-8-23(30(15)19-7-10-24(33-2)21(13-19)26(31)32)20-11-17(27)5-9-25(20)34-14-16-4-6-18(28)12-22(16)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyMYIPXSGTPKNZDQ-UHFFFAOYSA-N
XLogP6.78
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 56.78
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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Related Compounds

4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol
CID 142835104
5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid
CID 58854340
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854312
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
CID 23583060
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 10438816
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne
CID 142835444
3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane
CID 142834988
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane
CID 142835271
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
CID 157067353
2-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43471698
5-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylic acid
CID 58854342

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid (CID 10459580) is 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid is COc1ccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid?
The InChIKey is MYIPXSGTPKNZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2NO4/c1-15-3-8-23(30(15)19-7-10-24(33-2)21(13-19)26(31)32)20-11-17(27)5-9-25(20)34-14-16-4-6-18(28)12-22(16)29/h3-13H,14H2,1-2H3,(H,31,32).
What are the key properties of 5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid?
5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid has a molecular weight of 528.35 g/mol, XLogP of 6.78, 7 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-methoxybenzoic acid is sourced from PubChem (CID 10459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).