3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

C25H20BrN3O4 — CID 90829876

IUPAC3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCN2C=c3cnoc3=CC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20BrN3O4/c1-16-5-7-22(29(16)20-4-2-3-17(11-20)25(30)31)21-12-19(26)6-8-24(21)32-15-28-10-9-23-18(14-28)13-27-33-23/h2-9,11-14H,10,15H2,1H3,(H,30,31)
InChIKeyZAVCDVJPKUEHFW-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 90829876) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID90829876
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC Name3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCN2C=c3cnoc3=CC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20BrN3O4/c1-16-5-7-22(29(16)20-4-2-3-17(11-20)25(30)31)21-12-19(26)6-8-24(21)32-15-28-10-9-23-18(14-28)13-27-33-23/h2-9,11-14H,10,15H2,1H3,(H,30,31)
InChIKeyZAVCDVJPKUEHFW-UHFFFAOYSA-N
XLogP3.77
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 90829876) is 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCN2C=c3cnoc3=CC2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is ZAVCDVJPKUEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-16-5-7-22(29(16)20-4-2-3-17(11-20)25(30)31)21-12-19(26)6-8-24(21)32-15-28-10-9-23-18(14-28)13-27-33-23/h2-9,11-14H,10,15H2,1H3,(H,30,31).
What are the key properties of 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 506.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 90829876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).