3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

C21H20O9 — CID 159501844

IUPAC3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(OC)c1O.O=C(O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5.C10H8O4/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h3-6,14H,1-2H3,(H,12,13);1-5H,6H2,(H,11,12)
InChIKeyLZMHRQPACYBWLK-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.02
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 159501844) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID159501844
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(OC)c1O.O=C(O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O5.C10H8O4/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h3-6,14H,1-2H3,(H,12,13);1-5H,6H2,(H,11,12)
InChIKeyLZMHRQPACYBWLK-UHFFFAOYSA-N
XLogP3.02
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CID 159501844) is 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(OC)c1O.O=C(O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is LZMHRQPACYBWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5.C10H8O4/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h3-6,14H,1-2H3,(H,12,13);1-5H,6H2,(H,11,12).
What are the key properties of 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 416.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 159501844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).