beta-(2,4-Bis(phenylmethoxy)benozyl)-1,3-benzodioxole-5-acetaldehyde

HCID 38438

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Basic information

CAS: 40321-72-0
Standard SMILES: O=CC(C(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: XZEUTDLFNSIMSA-UHFFFAOYSA-N
Molecular formula: C30H24O6
Average molar mass: 480.5 g/mol
Monoisotopic mass: 480.15728848

Names & identifiers

Preferred name: beta-(2,4-Bis(phenylmethoxy)benozyl)-1,3-benzodioxole-5-acetaldehyde
IUPAC: 2-(1,3-benzodioxol-5-yl)-3-[2,4-bis(phenylmethoxy)phenyl]-3-oxopropanal
English name: α-[2,4-Bis(phenylmethoxy)benzoyl]-1,3-benzodioxole-5-acetaldehyde
Molecular formula: C30H24O6
Molecular weight: 480.50796

Names & synonyms

40321-72-0beta-(2,4-Bis(phenylmethoxy)benozyl)-1,3-benzodioxole-5-acetaldehyde1,3-BENZODIOXOLE-5-ACETALDEHYDE, beta-(2,4-BIS(PHENYLMETHOXY)BENZOYL)-DTXSID40960755alpha-[2,4-Bis(phenylmethoxy)benzoyl]-1,3-benzodioxole-5-acetaldehyde2-(2H-1,3-Benzodioxol-5-yl)-3-[2,4-bis(benzyloxy)phenyl]-3-oxopropanalDF473900α-[2,4-Bis(phenylmethoxy)benzoyl]-1,3-benzodioxole-5-acetaldehyde1,3-Benzodioxole-5-acetaldehyde, α-[2,4-bis(phenylmethoxy)benzoyl]-

Database identifiers

CAS: 40321-72-0
PubChem CID: 38438
DTXSID: DTXSID40960755
Nikkaji: J57.947E

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 36
Formal charge: 0
Complexity: 700

Physicochemical properties

Boiling point: 677 · 677.0±55.0 °C(Predicted)
Density: 1.275 · 1.275±0.06 g/cm3(Predicted)
pka: 4.83 · 4.83±0.20(Predicted)

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