(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate

C22H24O7 — CID 158627858

IUPAC(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCOC1Oc2cccc(OC(=O)c3ccc(OC(=O)C(C)(C)CC)cc3)c2O1
InChIInChI=1S/C22H24O7/c1-5-22(3,4)20(24)26-15-12-10-14(11-13-15)19(23)27-16-8-7-9-17-18(16)29-21(28-17)25-6-2/h7-13,21H,5-6H2,1-4H3
InChIKeyGCGXUGDVBAHRHR-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.34
Rot. Bonds7

About (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate

(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate (PubChem CID 158627858) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate.

Molecular Properties

Compound Name(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate
PubChem CID158627858
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCOC1Oc2cccc(OC(=O)c3ccc(OC(=O)C(C)(C)CC)cc3)c2O1
InChIInChI=1S/C22H24O7/c1-5-22(3,4)20(24)26-15-12-10-14(11-13-15)19(23)27-16-8-7-9-17-18(16)29-21(28-17)25-6-2/h7-13,21H,5-6H2,1-4H3
InChIKeyGCGXUGDVBAHRHR-UHFFFAOYSA-N
XLogP4.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl) 2-[(2-ethoxy-1,3-benzodioxol-4-yl)oxy]acetate
CID 156522437
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
[6-(dipropylamino)-5-methyl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(2,2-dimethylpropanoyloxy)benzoate;hydrochloride
CID 67822825
[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
CID 129145689
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate?
The IUPAC name of (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate (CID 158627858) is (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate.
What is the SMILES notation for (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate?
The canonical SMILES for (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate is CCOC1Oc2cccc(OC(=O)c3ccc(OC(=O)C(C)(C)CC)cc3)c2O1.
What is the InChIKey of (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate?
The InChIKey is GCGXUGDVBAHRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-5-22(3,4)20(24)26-15-12-10-14(11-13-15)19(23)27-16-8-7-9-17-18(16)29-21(28-17)25-6-2/h7-13,21H,5-6H2,1-4H3.
What are the key properties of (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate?
(2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-1,3-benzodioxol-4-yl) 4-(2,2-dimethylbutanoyloxy)benzoate is sourced from PubChem (CID 158627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).