1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate

C16H13BrO6 — CID 26688614

IUPAC1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1Br
InChIInChI=1S/C16H13BrO6/c1-19-13-5-9(6-14(20-2)15(13)17)16(18)23-10-3-4-11-12(7-10)22-8-21-11/h3-7H,8H2,1-2H3
InChIKeyGKLDNDZMOOMWIK-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.41
Rot. Bonds4

About 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate

1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate (PubChem CID 26688614) has the molecular formula C16H13BrO6 and a molecular weight of 381.18 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
PubChem CID26688614
Molecular FormulaC16H13BrO6
Molecular Weight381.18 g/mol
Exact Mass379.99
IUPAC Name1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1Br
InChIInChI=1S/C16H13BrO6/c1-19-13-5-9(6-14(20-2)15(13)17)16(18)23-10-3-4-11-12(7-10)22-8-21-11/h3-7H,8H2,1-2H3
InChIKeyGKLDNDZMOOMWIK-UHFFFAOYSA-N
XLogP3.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.41
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-4-ethoxy-5-methoxybenzoate
CID 7913306
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate (CID 26688614) is 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1Br.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is GKLDNDZMOOMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO6/c1-19-13-5-9(6-14(20-2)15(13)17)16(18)23-10-3-4-11-12(7-10)22-8-21-11/h3-7H,8H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate?
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 381.18 g/mol, XLogP of 3.41, 4 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 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 26688614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).