5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

C26H20ClF2NO3 — CID 58854417

IUPAC5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)cc1C(=O)O
InChIInChI=1S/C26H20ClF2NO3/c1-15-6-9-19(13-20(15)26(31)32)30-16(2)7-10-23(30)21-12-18(27)8-11-24(21)33-14-17-4-3-5-22(28)25(17)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyJBPWGQBFSORFBU-UHFFFAOYSA-N
MW467.90 g/mol
LogP6.97
Rot. Bonds6

About 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 58854417) has the molecular formula C26H20ClF2NO3 and a molecular weight of 467.90 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID58854417
Molecular FormulaC26H20ClF2NO3
Molecular Weight467.90 g/mol
Exact Mass467.11
IUPAC Name5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)cc1C(=O)O
InChIInChI=1S/C26H20ClF2NO3/c1-15-6-9-19(13-20(15)26(31)32)30-16(2)7-10-23(30)21-12-18(27)8-11-24(21)33-14-17-4-3-5-22(28)25(17)29/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyJBPWGQBFSORFBU-UHFFFAOYSA-N
XLogP6.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 56.97
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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Related Compounds

methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854321
3-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 58854492
3-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]pentane-1,4-dione
CID 157055627
3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10322418
5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-chlorobenzoic acid
CID 58854340
5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methoxybenzoic acid
CID 10459580
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854312
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
4-[4-[(2,3-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-2-methylbenzoic acid
CID 69026152
N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
CID 58854355
3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzenesulfonamide;N-[3-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
CID 160871309
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid (CID 58854417) is 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is JBPWGQBFSORFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2NO3/c1-15-6-9-19(13-20(15)26(31)32)30-16(2)7-10-23(30)21-12-18(27)8-11-24(21)33-14-17-4-3-5-22(28)25(17)29/h3-13H,14H2,1-2H3,(H,31,32).
What are the key properties of 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 467.90 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58854417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).