2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate

C22H23NO6 — CID 7194690

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H23NO6/c1-14(2)13-29-18-9-8-15(12-19(18)27-3)22(26)28-11-10-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyBOQUECPQJZUZNS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194690) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194690
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H23NO6/c1-14(2)13-29-18-9-8-15(12-19(18)27-3)22(26)28-11-10-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyBOQUECPQJZUZNS-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
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

2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2124108
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 3-methoxy-4-phenylmethoxybenzoate
CID 166232659
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194690) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(C)C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is BOQUECPQJZUZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(2)13-29-18-9-8-15(12-19(18)27-3)22(26)28-11-10-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).