1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

C18H17NO8 — CID 9243955

IUPAC1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCC(N)=O
InChIInChI=1S/C18H17NO8/c1-22-14-5-10(6-15(23-2)17(14)24-8-16(19)20)18(21)27-11-3-4-12-13(7-11)26-9-25-12/h3-7H,8-9H2,1-2H3,(H2,19,20)
InChIKeyNPLFWQNYBNSQOY-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.52
Rot. Bonds7

About 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (PubChem CID 9243955) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
PubChem CID9243955
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCC(N)=O
InChIInChI=1S/C18H17NO8/c1-22-14-5-10(6-15(23-2)17(14)24-8-16(19)20)18(21)27-11-3-4-12-13(7-11)26-9-25-12/h3-7H,8-9H2,1-2H3,(H2,19,20)
InChIKeyNPLFWQNYBNSQOY-UHFFFAOYSA-N
XLogP1.52
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7913306
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
(3-chlorophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24590765
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4714600
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4826965
4-(2-amino-2-oxoethoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,5-dimethoxybenzamide
CID 55909030

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (CID 9243955) is 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OCC(N)=O.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The InChIKey is NPLFWQNYBNSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8/c1-22-14-5-10(6-15(23-2)17(14)24-8-16(19)20)18(21)27-11-3-4-12-13(7-11)26-9-25-12/h3-7H,8-9H2,1-2H3,(H2,19,20).
What are the key properties of 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate has a molecular weight of 375.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is sourced from PubChem (CID 9243955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).