4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid

C21H20N2O4 — CID 1294442

IUPAC4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27)
InChIKeyJAYGKMIHWHHFSG-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.57
Rot. Bonds3

About 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid

4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 1294442) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID1294442
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27)
InChIKeyJAYGKMIHWHHFSG-UHFFFAOYSA-N
XLogP3.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.57
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 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 1294442) is 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is JAYGKMIHWHHFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27).
What are the key properties of 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 1294442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).