3-(1,3-benzodioxol-5-yl)-3-phenylpropanal

C16H14O3 — CID 86590650

IUPAC3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O3/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,9-10,14H,8,11H2
InChIKeyPIRQOUUBRMOUFM-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.14
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal

3-(1,3-benzodioxol-5-yl)-3-phenylpropanal (PubChem CID 86590650) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
PubChem CID86590650
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O3/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,9-10,14H,8,11H2
InChIKeyPIRQOUUBRMOUFM-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
CID 134961689
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
CID 25178656
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal (CID 86590650) is 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal is O=CCC(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal?
The InChIKey is PIRQOUUBRMOUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-9-8-14(12-4-2-1-3-5-12)13-6-7-15-16(10-13)19-11-18-15/h1-7,9-10,14H,8,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal?
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal has a molecular weight of 254.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-phenylpropanal is sourced from PubChem (CID 86590650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).