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

C17H17FO3 — CID 63894946

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
SMILESCc1cc(F)ccc1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17FO3/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17,19H,2,7-8H2,1H3
InChIKeyJIIGBTFHHUJNIL-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.38
Rot. Bonds2

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

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol (PubChem CID 63894946) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
PubChem CID63894946
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
SMILESCc1cc(F)ccc1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17FO3/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17,19H,2,7-8H2,1H3
InChIKeyJIIGBTFHHUJNIL-UHFFFAOYSA-N
XLogP3.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanol
CID 62791480
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
CID 105094321
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372772
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiophen-3-yl)methanol
CID 79808329
(4-fluoro-2-methylphenyl)-(4-iodophenyl)methanol
CID 115794222
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol (CID 63894946) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol is Cc1cc(F)ccc1C(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol?
The InChIKey is JIIGBTFHHUJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-11-9-13(18)4-5-14(11)17(19)12-3-6-15-16(10-12)21-8-2-7-20-15/h3-6,9-10,17,19H,2,7-8H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol has a molecular weight of 288.32 g/mol, XLogP of 3.38, 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-(4-fluoro-2-methylphenyl)methanol is sourced from PubChem (CID 63894946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).