3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

C18H16O4 — CID 2780965

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H16O4/c1-12-2-5-15(19)14(10-12)16(20)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyJTRSQAFGGRNZFJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.37
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 2780965) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
PubChem CID2780965
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(O)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H16O4/c1-12-2-5-15(19)14(10-12)16(20)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyJTRSQAFGGRNZFJ-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (CID 2780965) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is Cc1ccc(O)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is JTRSQAFGGRNZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-12-2-5-15(19)14(10-12)16(20)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 296.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2780965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).