1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H22O7 — CID 66871110

IUPAC1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=Cc1cc(OC)c(OC)c(OC)c1)OCCO2
InChIInChI=1S/C21H22O7/c1-23-16-12-18-17(27-7-8-28-18)11-14(16)15(22)6-5-13-9-19(24-2)21(26-4)20(10-13)25-3/h5-6,9-12H,7-8H2,1-4H3
InChIKeyDKKUFUNIPQDONQ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.39
Rot. Bonds7

About 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 66871110) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID66871110
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=Cc1cc(OC)c(OC)c(OC)c1)OCCO2
InChIInChI=1S/C21H22O7/c1-23-16-12-18-17(27-7-8-28-18)11-14(16)15(22)6-5-13-9-19(24-2)21(26-4)20(10-13)25-3/h5-6,9-12H,7-8H2,1-4H3
InChIKeyDKKUFUNIPQDONQ-UHFFFAOYSA-N
XLogP3.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
CID 46855338
CID 46855338
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
CID 66871726
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
(E)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68889303
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 66871110) is 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc2c(cc1C(=O)C=Cc1cc(OC)c(OC)c(OC)c1)OCCO2.
What is the InChIKey of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DKKUFUNIPQDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-23-16-12-18-17(27-7-8-28-18)11-14(16)15(22)6-5-13-9-19(24-2)21(26-4)20(10-13)25-3/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 386.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 66871110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).