(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate

C17H13BrO5 — CID 7966436

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C17H13BrO5/c18-14-8-16-15(21-5-6-22-16)7-13(14)10-23-17(20)12-3-1-11(9-19)2-4-12/h1-4,7-9H,5-6,10H2
InChIKeyKULSBFPEYBCDEG-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.39
Rot. Bonds4

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate (PubChem CID 7966436) has the molecular formula C17H13BrO5 and a molecular weight of 377.19 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
PubChem CID7966436
Molecular FormulaC17H13BrO5
Molecular Weight377.19 g/mol
Exact Mass375.99
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C17H13BrO5/c18-14-8-16-15(21-5-6-22-16)7-13(14)10-23-17(20)12-3-1-11(9-19)2-4-12/h1-4,7-9H,5-6,10H2
InChIKeyKULSBFPEYBCDEG-UHFFFAOYSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
[2-(4-formylbenzoyl)oxyphenyl]methyl 4-formylbenzoate
CID 163997581
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 74265991
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate (CID 7966436) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate?
The InChIKey is KULSBFPEYBCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO5/c18-14-8-16-15(21-5-6-22-16)7-13(14)10-23-17(20)12-3-1-11(9-19)2-4-12/h1-4,7-9H,5-6,10H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate has a molecular weight of 377.19 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate is sourced from PubChem (CID 7966436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).