5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde

C22H19NO4 — CID 53397867

IUPAC5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1C=O
InChIInChI=1S/C22H19NO4/c1-27-20-12-11-16(14-17(20)15-24)8-4-2-3-7-13-23-21(25)18-9-5-6-10-19(18)22(23)26/h5-6,9-12,14-15H,2-3,7,13H2,1H3
InChIKeyUYPUIWBGGVCYHH-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.33
Rot. Bonds6

About 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde

5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde (PubChem CID 53397867) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
PubChem CID53397867
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1C=O
InChIInChI=1S/C22H19NO4/c1-27-20-12-11-16(14-17(20)15-24)8-4-2-3-7-13-23-21(25)18-9-5-6-10-19(18)22(23)26/h5-6,9-12,14-15H,2-3,7,13H2,1H3
InChIKeyUYPUIWBGGVCYHH-UHFFFAOYSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde (CID 53397867) is 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde is COc1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1C=O.
What is the InChIKey of 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde?
The InChIKey is UYPUIWBGGVCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-27-20-12-11-16(14-17(20)15-24)8-4-2-3-7-13-23-21(25)18-9-5-6-10-19(18)22(23)26/h5-6,9-12,14-15H,2-3,7,13H2,1H3.
What are the key properties of 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde?
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde has a molecular weight of 361.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 53397867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).