3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one

C20H20O5 — CID 118186733

IUPAC3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
SMILESC=CCOc1ccccc1CC(C(=O)CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-2-9-23-18-6-4-3-5-15(18)10-16(17(22)12-21)14-7-8-19-20(11-14)25-13-24-19/h2-8,11,16,21H,1,9-10,12-13H2
InChIKeyLRLAIBDMEVLXKV-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.87
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one

3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one (PubChem CID 118186733) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
PubChem CID118186733
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
SMILESC=CCOc1ccccc1CC(C(=O)CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O5/c1-2-9-23-18-6-4-3-5-15(18)10-16(17(22)12-21)14-7-8-19-20(11-14)25-13-24-19/h2-8,11,16,21H,1,9-10,12-13H2
InChIKeyLRLAIBDMEVLXKV-UHFFFAOYSA-N
XLogP2.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
CID 139528318
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
2-chloro-N-(6-propan-2-yl-1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
CID 153435179
(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)-2-(2-ethylphenoxy)ethanamine
CID 43364260
2-[[2-[1,3-benzodioxol-5-yl-[(2-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772642
(2-prop-2-enoxyphenyl)methanol
CID 11137475
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
CID 45108992
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)propanoic acid
CID 83951389
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one (CID 118186733) is 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one is C=CCOc1ccccc1CC(C(=O)CO)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one?
The InChIKey is LRLAIBDMEVLXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-9-23-18-6-4-3-5-15(18)10-16(17(22)12-21)14-7-8-19-20(11-14)25-13-24-19/h2-8,11,16,21H,1,9-10,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one?
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one is sourced from PubChem (CID 118186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).