3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol

C18H20O3 — CID 61101261

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H20O3/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18-19H,3,6-7H2,1-2H3
InChIKeyUITPJEBIBLAHHF-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.55
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol (PubChem CID 61101261) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
PubChem CID61101261
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H20O3/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18-19H,3,6-7H2,1-2H3
InChIKeyUITPJEBIBLAHHF-UHFFFAOYSA-N
XLogP3.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanol
CID 61099414
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
CID 63894946
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol (CID 61101261) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol?
The InChIKey is UITPJEBIBLAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-8-13(2)10-15(9-12)18(19)14-4-5-16-17(11-14)21-7-3-6-20-16/h4-5,8-11,18-19H,3,6-7H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol has a molecular weight of 284.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 61101261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).