(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H18O6 — CID 2534630

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O6/c1-12(20)13-3-5-16(22-2)15(9-13)11-25-19(21)14-4-6-17-18(10-14)24-8-7-23-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLMFIOMXOTJHLLE-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.03
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2534630) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2534630
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O6/c1-12(20)13-3-5-16(22-2)15(9-13)11-25-19(21)14-4-6-17-18(10-14)24-8-7-23-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLMFIOMXOTJHLLE-UHFFFAOYSA-N
XLogP3.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2534630) is (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is LMFIOMXOTJHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-12(20)13-3-5-16(22-2)15(9-13)11-25-19(21)14-4-6-17-18(10-14)24-8-7-23-17/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2534630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).