2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid

C23H15BrN2O6 — CID 17172389

IUPAC2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C23H15BrN2O6/c24-14-2-6-16(7-3-14)26-22(30)18-10-1-13(11-19(18)23(26)31)21(29)25-15-4-8-17(9-5-15)32-12-20(27)28/h1-11H,12H2,(H,25,29)(H,27,28)
InChIKeyCCWGFZPQVKSMMS-UHFFFAOYSA-N
MW495.29 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid

2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid (PubChem CID 17172389) has the molecular formula C23H15BrN2O6 and a molecular weight of 495.29 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
PubChem CID17172389
Molecular FormulaC23H15BrN2O6
Molecular Weight495.29 g/mol
Exact Mass494.01
IUPAC Name2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C23H15BrN2O6/c24-14-2-6-16(7-3-14)26-22(30)18-10-1-13(11-19(18)23(26)31)21(29)25-15-4-8-17(9-5-15)32-12-20(27)28/h1-11H,12H2,(H,25,29)(H,27,28)
InChIKeyCCWGFZPQVKSMMS-UHFFFAOYSA-N
XLogP3.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid (CID 17172389) is 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1.
What is the InChIKey of 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is CCWGFZPQVKSMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O6/c24-14-2-6-16(7-3-14)26-22(30)18-10-1-13(11-19(18)23(26)31)21(29)25-15-4-8-17(9-5-15)32-12-20(27)28/h1-11H,12H2,(H,25,29)(H,27,28).
What are the key properties of 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid?
2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 495.29 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 17172389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).