(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate

C18H16O6 — CID 3926657

IUPAC(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O6/c1-2-21-17(19)13-5-3-12(4-6-13)10-22-18(20)14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3
InChIKeyOJFNLUNUASMLEQ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.95
Rot. Bonds5

About (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate

(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 3926657) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID3926657
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O6/c1-2-21-17(19)13-5-3-12(4-6-13)10-22-18(20)14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3
InChIKeyOJFNLUNUASMLEQ-UHFFFAOYSA-N
XLogP2.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
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
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
(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

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate (CID 3926657) is (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate is CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is OJFNLUNUASMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-2-21-17(19)13-5-3-12(4-6-13)10-22-18(20)14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3.
What are the key properties of (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate?
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3926657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).