1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol

C15H21ClO3 — CID 114875916

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
SMILESCCC(C)CC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H21ClO3/c1-3-10(2)7-13(17)11-8-14-15(9-12(11)16)19-6-4-5-18-14/h8-10,13,17H,3-7H2,1-2H3
InChIKeyUHEBHNOSCSMSSR-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.97
Rot. Bonds4

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol (PubChem CID 114875916) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
PubChem CID114875916
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
SMILESCCC(C)CC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H21ClO3/c1-3-10(2)7-13(17)11-8-14-15(9-12(11)16)19-6-4-5-18-14/h8-10,13,17H,3-7H2,1-2H3
InChIKeyUHEBHNOSCSMSSR-UHFFFAOYSA-N
XLogP3.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,3-dimethylpentan-1-amine
CID 114874266
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388
5-amino-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)heptan-4-ol
CID 83922311
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
CID 83922318
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol (CID 114875916) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol is CCC(C)CC(O)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol?
The InChIKey is UHEBHNOSCSMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-3-10(2)7-13(17)11-8-14-15(9-12(11)16)19-6-4-5-18-14/h8-10,13,17H,3-7H2,1-2H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol has a molecular weight of 284.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol is sourced from PubChem (CID 114875916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).