5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole

C18H18O3 — CID 90886138

IUPAC5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
SMILESC=CCC(OCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18O3/c1-2-6-16(19-12-14-7-4-3-5-8-14)15-9-10-17-18(11-15)21-13-20-17/h2-5,7-11,16H,1,6,12-13H2
InChIKeyDPNGCAIQMXKYAW-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.25
Rot. Bonds6

About 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole

5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole (PubChem CID 90886138) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
PubChem CID90886138
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
SMILESC=CCC(OCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18O3/c1-2-6-16(19-12-14-7-4-3-5-8-14)15-9-10-17-18(11-15)21-13-20-17/h2-5,7-11,16H,1,6,12-13H2
InChIKeyDPNGCAIQMXKYAW-UHFFFAOYSA-N
XLogP4.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
CID 100950686
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 100985395
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenylmethoxyethanamine
CID 82712701

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole?
The IUPAC name of 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole (CID 90886138) is 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole?
The canonical SMILES for 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole is C=CCC(OCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole?
The InChIKey is DPNGCAIQMXKYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-6-16(19-12-14-7-4-3-5-8-14)15-9-10-17-18(11-15)21-13-20-17/h2-5,7-11,16H,1,6,12-13H2.
What are the key properties of 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole?
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole has a molecular weight of 282.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole is sourced from PubChem (CID 90886138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).