3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid

C33H21NO6 — CID 126478004

IUPAC3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3-c3ccccc3)C4=O)cc2)c1
InChIInChI=1S/C33H21NO6/c35-31-28-18-17-26(40-24-15-13-23(14-16-24)39-25-10-6-9-22(19-25)33(37)38)20-29(28)32(36)34(31)30-12-5-4-11-27(30)21-7-2-1-3-8-21/h1-20H,(H,37,38)
InChIKeyMRAIEITYBFKURH-UHFFFAOYSA-N
MW527.53 g/mol
LogP7.44
Rot. Bonds7

About 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid

3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid (PubChem CID 126478004) has the molecular formula C33H21NO6 and a molecular weight of 527.53 g/mol. Its IUPAC name is 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
PubChem CID126478004
Molecular FormulaC33H21NO6
Molecular Weight527.53 g/mol
Exact Mass527.14
IUPAC Name3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3-c3ccccc3)C4=O)cc2)c1
InChIInChI=1S/C33H21NO6/c35-31-28-18-17-26(40-24-15-13-23(14-16-24)39-25-10-6-9-22(19-25)33(37)38)20-29(28)32(36)34(31)30-12-5-4-11-27(30)21-7-2-1-3-8-21/h1-20H,(H,37,38)
InChIKeyMRAIEITYBFKURH-UHFFFAOYSA-N
XLogP7.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxyphenyl)-5-(2-methoxyphenoxy)isoindole-1,3-dione
CID 661368
N-(4-{[2-(4-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)propanamide
CID 1107366
2-[4-(Benzyloxy)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid
CID 1380683
[2-(4-Methoxyphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798847
2-(4-Cyanophenyl)isoindole-1,3-dione-5-yl(E)-3-(4-aminophenyl)propionate
CID 49799606
[2-(4-Aminophenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49799607
4-(4-(2-(Naphthalen-1-yl)-1,3-dioxoisoindoline-5-carbonyl)phenoxy)benzoic acid
CID 3585233
3-[5-(3-aminophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1102488
Mettl3-IN-9
CID 1149106
3-[5-(4-chlorophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1297453
(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate
CID 49798844
[2-(4-Methylphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798848

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid?
The IUPAC name of 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid (CID 126478004) is 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid?
The canonical SMILES for 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid is O=C(O)c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3-c3ccccc3)C4=O)cc2)c1.
What is the InChIKey of 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid?
The InChIKey is MRAIEITYBFKURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO6/c35-31-28-18-17-26(40-24-15-13-23(14-16-24)39-25-10-6-9-22(19-25)33(37)38)20-29(28)32(36)34(31)30-12-5-4-11-27(30)21-7-2-1-3-8-21/h1-20H,(H,37,38).
What are the key properties of 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid?
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid has a molecular weight of 527.53 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid is sourced from PubChem (CID 126478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).