3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one

C17H14O6 — CID 67345734

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)cc(O)c1C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h2-8,18,20H,9H2,1H3
InChIKeyDWJXJHGWGVIVBQ-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.73
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one (PubChem CID 67345734) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
PubChem CID67345734
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)cc(O)c1C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h2-8,18,20H,9H2,1H3
InChIKeyDWJXJHGWGVIVBQ-UHFFFAOYSA-N
XLogP2.73
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174140193
CID 174140193
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one (CID 67345734) is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one is COc1cc(O)cc(O)c1C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DWJXJHGWGVIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h2-8,18,20H,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one has a molecular weight of 314.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67345734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).