1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate

C17H15BrO6 — CID 7913306

IUPAC1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H15BrO6/c1-3-21-16-12(18)6-10(7-15(16)20-2)17(19)24-11-4-5-13-14(8-11)23-9-22-13/h4-8H,3,9H2,1-2H3
InChIKeyCTYYFVRVWYAOCQ-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.80
Rot. Bonds5

About 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate

1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 7913306) has the molecular formula C17H15BrO6 and a molecular weight of 395.21 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID7913306
Molecular FormulaC17H15BrO6
Molecular Weight395.21 g/mol
Exact Mass394.01
IUPAC Name1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C17H15BrO6/c1-3-21-16-12(18)6-10(7-15(16)20-2)17(19)24-11-4-5-13-14(8-11)23-9-22-13/h4-8H,3,9H2,1-2H3
InChIKeyCTYYFVRVWYAOCQ-UHFFFAOYSA-N
XLogP3.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
CID 4786325
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456670
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4826965

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate (CID 7913306) is 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is CTYYFVRVWYAOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO6/c1-3-21-16-12(18)6-10(7-15(16)20-2)17(19)24-11-4-5-13-14(8-11)23-9-22-13/h4-8H,3,9H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate?
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 395.21 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7913306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).