3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde

C18H15NO4 — CID 12810640

IUPAC3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde
SMILESO=Cc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-9-19-17(21)15-7-1-2-8-16(15)18(19)22/h1-3,5-8,11-12H,4,9-10H2
InChIKeyLFYQBVBOGZASFX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.56
Rot. Bonds6

About 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde

3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde (PubChem CID 12810640) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde
PubChem CID12810640
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde
SMILESO=Cc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-9-19-17(21)15-7-1-2-8-16(15)18(19)22/h1-3,5-8,11-12H,4,9-10H2
InChIKeyLFYQBVBOGZASFX-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde?
The IUPAC name of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde (CID 12810640) is 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde?
The canonical SMILES for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde is O=Cc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde?
The InChIKey is LFYQBVBOGZASFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-9-19-17(21)15-7-1-2-8-16(15)18(19)22/h1-3,5-8,11-12H,4,9-10H2.
What are the key properties of 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde?
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde has a molecular weight of 309.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzaldehyde is sourced from PubChem (CID 12810640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).