ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate

C17H14O5 — CID 132515397

IUPACethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c1-2-20-17(19)13-6-4-3-5-12(13)16(18)11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3
InChIKeyLHWCOGWVPSTZIR-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate

ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate (PubChem CID 132515397) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
PubChem CID132515397
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Nameethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O5/c1-2-20-17(19)13-6-4-3-5-12(13)16(18)11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3
InChIKeyLHWCOGWVPSTZIR-UHFFFAOYSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid
CID 69017470
ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate
CID 142680262
2-(4-methoxyphenyl)ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 9118244
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoate
CID 17310220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The IUPAC name of ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate (CID 132515397) is ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate is CCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
The InChIKey is LHWCOGWVPSTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-2-20-17(19)13-6-4-3-5-12(13)16(18)11-7-8-14-15(9-11)22-10-21-14/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate?
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate is sourced from PubChem (CID 132515397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).