2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol

C12H15ClO4 — CID 117400428

IUPAC2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
SMILESCOc1c(Cl)cc2c(c1CCO)OCCCO2
InChIInChI=1S/C12H15ClO4/c1-15-11-8(3-4-14)12-10(7-9(11)13)16-5-2-6-17-12/h7,14H,2-6H2,1H3
InChIKeyUYPFNNXIYRATGW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.04
Rot. Bonds3

About 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol

2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol (PubChem CID 117400428) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol.

Molecular Properties

Compound Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
PubChem CID117400428
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
SMILESCOc1c(Cl)cc2c(c1CCO)OCCCO2
InChIInChI=1S/C12H15ClO4/c1-15-11-8(3-4-14)12-10(7-9(11)13)16-5-2-6-17-12/h7,14H,2-6H2,1H3
InChIKeyUYPFNNXIYRATGW-UHFFFAOYSA-N
XLogP2.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol with MolForge

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Related Compounds

1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432311
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432295
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 84704627
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117395016
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The IUPAC name of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol (CID 117400428) is 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol.
What is the SMILES notation for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The canonical SMILES for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol is COc1c(Cl)cc2c(c1CCO)OCCCO2.
What is the InChIKey of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The InChIKey is UYPFNNXIYRATGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-15-11-8(3-4-14)12-10(7-9(11)13)16-5-2-6-17-12/h7,14H,2-6H2,1H3.
What are the key properties of 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol has a molecular weight of 258.70 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol is sourced from PubChem (CID 117400428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).