7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine

C21H22O3 — CID 11347839

IUPAC7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCCOc1ccc(C#Cc2ccc3c(c2)OCC(C)(C)CO3)cc1
InChIInChI=1S/C21H22O3/c1-4-22-18-10-7-16(8-11-18)5-6-17-9-12-19-20(13-17)24-15-21(2,3)14-23-19/h7-13H,4,14-15H2,1-3H3
InChIKeyHGWSQHMOLHEOJS-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.28
Rot. Bonds2

About 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine

7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine (PubChem CID 11347839) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
PubChem CID11347839
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCCOc1ccc(C#Cc2ccc3c(c2)OCC(C)(C)CO3)cc1
InChIInChI=1S/C21H22O3/c1-4-22-18-10-7-16(8-11-18)5-6-17-9-12-19-20(13-17)24-15-21(2,3)14-23-19/h7-13H,4,14-15H2,1-3H3
InChIKeyHGWSQHMOLHEOJS-UHFFFAOYSA-N
XLogP4.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The IUPAC name of 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine (CID 11347839) is 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine.
What is the SMILES notation for 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The canonical SMILES for 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine is CCOc1ccc(C#Cc2ccc3c(c2)OCC(C)(C)CO3)cc1.
What is the InChIKey of 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The InChIKey is HGWSQHMOLHEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-22-18-10-7-16(8-11-18)5-6-17-9-12-19-20(13-17)24-15-21(2,3)14-23-19/h7-13H,4,14-15H2,1-3H3.
What are the key properties of 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine has a molecular weight of 322.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine is sourced from PubChem (CID 11347839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).