3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

C21H12ClNO5 — CID 1297453

IUPAC3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1
InChIInChI=1S/C21H12ClNO5/c22-13-4-6-15(7-5-13)28-16-8-9-17-18(11-16)20(25)23(19(17)24)14-3-1-2-12(10-14)21(26)27/h1-11H,(H,26,27)
InChIKeyLPPLXWYWWJADHU-UHFFFAOYSA-N
MW393.78 g/mol
LogP4.63
Rot. Bonds4

About 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 1297453) has the molecular formula C21H12ClNO5 and a molecular weight of 393.78 g/mol. Its IUPAC name is 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID1297453
Molecular FormulaC21H12ClNO5
Molecular Weight393.78 g/mol
Exact Mass393.04
IUPAC Name3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1
InChIInChI=1S/C21H12ClNO5/c22-13-4-6-15(7-5-13)28-16-8-9-17-18(11-16)20(25)23(19(17)24)14-3-1-2-12(10-14)21(26)27/h1-11H,(H,26,27)
InChIKeyLPPLXWYWWJADHU-UHFFFAOYSA-N
XLogP4.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (CID 1297453) is 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1.
What is the InChIKey of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is LPPLXWYWWJADHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO5/c22-13-4-6-15(7-5-13)28-16-8-9-17-18(11-16)20(25)23(19(17)24)14-3-1-2-12(10-14)21(26)27/h1-11H,(H,26,27).
What are the key properties of 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 393.78 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 1297453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).