(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

C21H21NO6 — CID 9097092

IUPAC(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H21NO6/c1-26-17-10-9-14(12-18(17)27-2)13-28-19(23)8-5-11-22-20(24)15-6-3-4-7-16(15)21(22)25/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyLMKHBXMHVYDNJG-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.82
Rot. Bonds8

About (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 9097092) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID9097092
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H21NO6/c1-26-17-10-9-14(12-18(17)27-2)13-28-19(23)8-5-11-22-20(24)15-6-3-4-7-16(15)21(22)25/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyLMKHBXMHVYDNJG-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
(3,4-dimethoxyphenyl)methyl 2-[2-[2-[2-[(3,4-dimethoxyphenyl)methoxy]-2-oxoethyl]phenyl]phenyl]acetate
CID 24764052
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 9097092) is (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate is COc1ccc(COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is LMKHBXMHVYDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-17-10-9-14(12-18(17)27-2)13-28-19(23)8-5-11-22-20(24)15-6-3-4-7-16(15)21(22)25/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 383.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 9097092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).