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

C20H18O4 — CID 69292433

IUPAC7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCC1(C)COc2ccc(C#Cc3ccc4c(c3)OCO4)cc2OC1
InChIInChI=1S/C20H18O4/c1-20(2)11-21-16-7-5-14(9-18(16)22-12-20)3-4-15-6-8-17-19(10-15)24-13-23-17/h5-10H,11-13H2,1-2H3
InChIKeyKWNZDIRWOIJXBO-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.61
Rot. Bonds

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

7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine (PubChem CID 69292433) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
PubChem CID69292433
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
SMILESCC1(C)COc2ccc(C#Cc3ccc4c(c3)OCO4)cc2OC1
InChIInChI=1S/C20H18O4/c1-20(2)11-21-16-7-5-14(9-18(16)22-12-20)3-4-15-6-8-17-19(10-15)24-13-23-17/h5-10H,11-13H2,1-2H3
InChIKeyKWNZDIRWOIJXBO-UHFFFAOYSA-N
XLogP3.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 11347839
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
CID 84785246
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
CID 16736025
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The IUPAC name of 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine (CID 69292433) is 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine.
What is the SMILES notation for 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The canonical SMILES for 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine is CC1(C)COc2ccc(C#Cc3ccc4c(c3)OCO4)cc2OC1.
What is the InChIKey of 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
The InChIKey is KWNZDIRWOIJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2)11-21-16-7-5-14(9-18(16)22-12-20)3-4-15-6-8-17-19(10-15)24-13-23-17/h5-10H,11-13H2,1-2H3.
What are the key properties of 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine?
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine has a molecular weight of 322.36 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine is sourced from PubChem (CID 69292433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).