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

C15H19BrO4 — CID 60554739

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H19BrO4/c1-3-10(4-2)15(17)20-9-11-7-13-14(8-12(11)16)19-6-5-18-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeyALDLUQZYMUBORL-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.70
Rot. Bonds5

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

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate (PubChem CID 60554739) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
PubChem CID60554739
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H19BrO4/c1-3-10(4-2)15(17)20-9-11-7-13-14(8-12(11)16)19-6-5-18-13/h7-8,10H,3-6,9H2,1-2H3
InChIKeyALDLUQZYMUBORL-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 51485714
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565625
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 74265991
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl cyclohex-3-ene-1-carboxylate
CID 55313110
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate (CID 60554739) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate?
The InChIKey is ALDLUQZYMUBORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-10(4-2)15(17)20-9-11-7-13-14(8-12(11)16)19-6-5-18-13/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate has a molecular weight of 343.22 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate is sourced from PubChem (CID 60554739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).