(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide

C18H15Br2NO4 — CID 41285134

IUPAC(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
SMILESC[C@@H](Br)C(=O)Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C18H15Br2NO4/c1-10(19)18(23)21-14-9-16-15(24-6-7-25-16)8-13(14)17(22)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)/t10-/m1/s1
InChIKeyALMYVORCAMMEQJ-SNVBAGLBSA-N
MW469.13 g/mol
LogP4.17
Rot. Bonds4

About (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide

(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide (PubChem CID 41285134) has the molecular formula C18H15Br2NO4 and a molecular weight of 469.13 g/mol. Its IUPAC name is (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
PubChem CID41285134
Molecular FormulaC18H15Br2NO4
Molecular Weight469.13 g/mol
Exact Mass466.94
IUPAC Name(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
SMILESC[C@@H](Br)C(=O)Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C18H15Br2NO4/c1-10(19)18(23)21-14-9-16-15(24-6-7-25-16)8-13(14)17(22)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)/t10-/m1/s1
InChIKeyALMYVORCAMMEQJ-SNVBAGLBSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.13
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
2-methyl-N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 5311859
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1248249
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
(4-bromophenyl)-[7-(furan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone
CID 168527511
N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
CID 3286357
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 7390847
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide?
The IUPAC name of (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide (CID 41285134) is (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide.
What is the SMILES notation for (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide?
The canonical SMILES for (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide is C[C@@H](Br)C(=O)Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2.
What is the InChIKey of (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide?
The InChIKey is ALMYVORCAMMEQJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15Br2NO4/c1-10(19)18(23)21-14-9-16-15(24-6-7-25-16)8-13(14)17(22)11-2-4-12(20)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,21,23)/t10-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide?
(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide has a molecular weight of 469.13 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide is sourced from PubChem (CID 41285134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).