3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

C21H14N2O5 — CID 1102488

IUPAC3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESNc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(C(=O)O)c2)C3=O)c1
InChIInChI=1S/C21H14N2O5/c22-13-4-2-6-15(10-13)28-16-7-8-17-18(11-16)20(25)23(19(17)24)14-5-1-3-12(9-14)21(26)27/h1-11H,22H2,(H,26,27)
InChIKeyFHIUORUJZGRPLF-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.56
Rot. Bonds4

About 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 1102488) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID1102488
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESNc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(C(=O)O)c2)C3=O)c1
InChIInChI=1S/C21H14N2O5/c22-13-4-2-6-15(10-13)28-16-7-8-17-18(11-16)20(25)23(19(17)24)14-5-1-3-12(9-14)21(26)27/h1-11H,22H2,(H,26,27)
InChIKeyFHIUORUJZGRPLF-UHFFFAOYSA-N
XLogP3.56
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (CID 1102488) is 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(C(=O)O)c2)C3=O)c1.
What is the InChIKey of 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is FHIUORUJZGRPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c22-13-4-2-6-15(10-13)28-16-7-8-17-18(11-16)20(25)23(19(17)24)14-5-1-3-12(9-14)21(26)27/h1-11H,22H2,(H,26,27).
What are the key properties of 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 1102488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).