2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate

C17H16O5 — CID 86912466

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16O5/c1-2-19-14-6-4-3-5-13(14)17(18)22-12-7-8-15-16(11-12)21-10-9-20-15/h3-8,11H,2,9-10H2,1H3
InChIKeyICSMQJSIOGWGGJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.08
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate

2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate (PubChem CID 86912466) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
PubChem CID86912466
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16O5/c1-2-19-14-6-4-3-5-13(14)17(18)22-12-7-8-15-16(11-12)21-10-9-20-15/h3-8,11H,2,9-10H2,1H3
InChIKeyICSMQJSIOGWGGJ-UHFFFAOYSA-N
XLogP3.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-ethoxybenzenecarboperoxoic acid
CID 22314606
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
(3,5-dichloro-4-methylphenyl) 2-ethoxybenzoate
CID 23011363
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26948912
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 42916620
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
(2-ethoxy-4-ethylphenyl) 2-ethoxybenzoate
CID 176892639
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197632

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate (CID 86912466) is 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate?
The InChIKey is ICSMQJSIOGWGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-2-19-14-6-4-3-5-13(14)17(18)22-12-7-8-15-16(11-12)21-10-9-20-15/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate?
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate is sourced from PubChem (CID 86912466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).