8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

C19H16O6 — CID 3741484

IUPAC8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
SMILESCc1ccc(C(=O)C=Cc2cc(C(=O)O)cc3c2OCOC3)c(O)c1
InChIInChI=1S/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23)
InChIKeyOZOKEJHZINVWBM-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.16
Rot. Bonds4

About 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid

8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid (PubChem CID 3741484) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
PubChem CID3741484
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid
SMILESCc1ccc(C(=O)C=Cc2cc(C(=O)O)cc3c2OCOC3)c(O)c1
InChIInChI=1S/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23)
InChIKeyOZOKEJHZINVWBM-UHFFFAOYSA-N
XLogP3.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl)azanium;2-[(E)-3-(6-carboxy-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]-5-methoxyphenolate
CID 54690165
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
(E)-1-(2-hydroxy-4-methylphenyl)-3-isoquinolin-4-ylprop-2-en-1-one
CID 166368473
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-3-(2-hydroxyphenyl)-1-(5-methyl-3-pyridinyl)prop-2-en-1-one
CID 59463195
3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 67872611
1-(2-hydroxy-4-methylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5116680

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The IUPAC name of 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid (CID 3741484) is 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The canonical SMILES for 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid is Cc1ccc(C(=O)C=Cc2cc(C(=O)O)cc3c2OCOC3)c(O)c1.
What is the InChIKey of 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The InChIKey is OZOKEJHZINVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23).
What are the key properties of 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid?
8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 3741484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).