(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H16O6 — CID 2584345

IUPAC(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16O6/c1-21-17(19)13-4-2-12(3-5-13)11-24-18(20)14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3
InChIKeyLRYMNMCRCYQTKL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.60
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2584345) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2584345
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H16O6/c1-21-17(19)13-4-2-12(3-5-13)11-24-18(20)14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3
InChIKeyLRYMNMCRCYQTKL-UHFFFAOYSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985612
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2584345) is (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is LRYMNMCRCYQTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-21-17(19)13-4-2-12(3-5-13)11-24-18(20)14-6-7-15-16(10-14)23-9-8-22-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2584345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).