3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid

C31H30N2O6 — CID 89026684

IUPAC3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid
SMILESCCCCc1ccc2c(c1)CON(c1cc(C(=O)O)cc(N3C(=O)c4ccc(CCCC)cc4C3=O)c1)C2=O
InChIInChI=1S/C31H30N2O6/c1-3-5-7-19-9-11-25-22(13-19)18-39-33(30(25)36)24-16-21(31(37)38)15-23(17-24)32-28(34)26-12-10-20(8-6-4-2)14-27(26)29(32)35/h9-17H,3-8,18H2,1-2H3,(H,37,38)
InChIKeyLXHDXVZUOUNBHP-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.96
Rot. Bonds9

About 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid

3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid (PubChem CID 89026684) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid
PubChem CID89026684
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid
SMILESCCCCc1ccc2c(c1)CON(c1cc(C(=O)O)cc(N3C(=O)c4ccc(CCCC)cc4C3=O)c1)C2=O
InChIInChI=1S/C31H30N2O6/c1-3-5-7-19-9-11-25-22(13-19)18-39-33(30(25)36)24-16-21(31(37)38)15-23(17-24)32-28(34)26-12-10-20(8-6-4-2)14-27(26)29(32)35/h9-17H,3-8,18H2,1-2H3,(H,37,38)
InChIKeyLXHDXVZUOUNBHP-UHFFFAOYSA-N
XLogP5.96
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
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 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid?
The IUPAC name of 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid (CID 89026684) is 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid.
What is the SMILES notation for 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid?
The canonical SMILES for 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid is CCCCc1ccc2c(c1)CON(c1cc(C(=O)O)cc(N3C(=O)c4ccc(CCCC)cc4C3=O)c1)C2=O.
What is the InChIKey of 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid?
The InChIKey is LXHDXVZUOUNBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-3-5-7-19-9-11-25-22(13-19)18-39-33(30(25)36)24-16-21(31(37)38)15-23(17-24)32-28(34)26-12-10-20(8-6-4-2)14-27(26)29(32)35/h9-17H,3-8,18H2,1-2H3,(H,37,38).
What are the key properties of 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid?
3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid is sourced from PubChem (CID 89026684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).