3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde

C17H13NO4 — CID 818605

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-15-7-6-11(10-19)8-12(15)9-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-8,10H,9H2,1H3
InChIKeyYRHPTEBYNCHWPW-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.30
Rot. Bonds4

About 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde

3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 818605) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde
PubChem CID818605
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-15-7-6-11(10-19)8-12(15)9-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-8,10H,9H2,1H3
InChIKeyYRHPTEBYNCHWPW-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde (CID 818605) is 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is YRHPTEBYNCHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-15-7-6-11(10-19)8-12(15)9-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde?
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 295.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 818605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).