1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one

C14H17ClO3 — CID 117425541

IUPAC1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
SMILESCCc1c(CC(C)=O)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H17ClO3/c1-3-11-10(7-9(2)16)8-12(15)14-13(11)17-5-4-6-18-14/h8H,3-7H2,1-2H3
InChIKeyNCARRQLFZPAQBL-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.20
Rot. Bonds3

About 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one

1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one (PubChem CID 117425541) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one.

Molecular Properties

Compound Name1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
PubChem CID117425541
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
SMILESCCc1c(CC(C)=O)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H17ClO3/c1-3-11-10(7-9(2)16)8-12(15)14-13(11)17-5-4-6-18-14/h8H,3-7H2,1-2H3
InChIKeyNCARRQLFZPAQBL-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one with MolForge

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Related Compounds

2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
CID 84690721
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117475313
2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117484958
2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117395297

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one?
The IUPAC name of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one (CID 117425541) is 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one.
What is the SMILES notation for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one?
The canonical SMILES for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one is CCc1c(CC(C)=O)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one?
The InChIKey is NCARRQLFZPAQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-11-10(7-9(2)16)8-12(15)14-13(11)17-5-4-6-18-14/h8H,3-7H2,1-2H3.
What are the key properties of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one?
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one has a molecular weight of 268.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one is sourced from PubChem (CID 117425541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).