7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine

C18H20O2 — CID 58689144

IUPAC7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1ccc(-c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H20O2/c1-13(2)14-4-6-15(7-5-14)16-8-9-17-18(12-16)20-11-3-10-19-17/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyVQGGFHRHTBPGPH-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.64
Rot. Bonds2

About 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 58689144) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID58689144
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1ccc(-c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H20O2/c1-13(2)14-4-6-15(7-5-14)16-8-9-17-18(12-16)20-11-3-10-19-17/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyVQGGFHRHTBPGPH-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
1-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
CID 61032925
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077

Frequently Asked Questions

What is the IUPAC name of 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 58689144) is 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)c1ccc(-c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is VQGGFHRHTBPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13(2)14-4-6-15(7-5-14)16-8-9-17-18(12-16)20-11-3-10-19-17/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 268.36 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 58689144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).