4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate

C21H21NO6 — CID 16523429

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO6/c1-26-14-9-10-17(18(13-14)27-2)21(25)28-12-6-5-11-22-19(23)15-7-3-4-8-16(15)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyFQABIZOCNCEXMK-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.94
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate

4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate (PubChem CID 16523429) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
PubChem CID16523429
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO6/c1-26-14-9-10-17(18(13-14)27-2)21(25)28-12-6-5-11-22-19(23)15-7-3-4-8-16(15)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyFQABIZOCNCEXMK-UHFFFAOYSA-N
XLogP2.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2,4-dimethoxybenzoate
CID 116863011
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate (CID 16523429) is 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate?
The InChIKey is FQABIZOCNCEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-14-9-10-17(18(13-14)27-2)21(25)28-12-6-5-11-22-19(23)15-7-3-4-8-16(15)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate is sourced from PubChem (CID 16523429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).