cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone

C17H22O3 — CID 103450486

IUPACcyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccccc1C(=O)C1=CCCCCC1
InChIInChI=1S/C17H22O3/c1-19-12-13-20-16-11-7-6-10-15(16)17(18)14-8-4-2-3-5-9-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyDBTFWFTYRYMLDD-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.79
Rot. Bonds6

About cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone

cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone (PubChem CID 103450486) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone
PubChem CID103450486
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namecyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccccc1C(=O)C1=CCCCCC1
InChIInChI=1S/C17H22O3/c1-19-12-13-20-16-11-7-6-10-15(16)17(18)14-8-4-2-3-5-9-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyDBTFWFTYRYMLDD-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone
CID 116582652
(3-chloro-2-methylphenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 107101821
[2-(2-methoxyethoxy)phenyl]-(4-methyl-2-pyridinyl)methanone
CID 104659250
(3,5-dibromophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 107977350
(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 107984675
2-(1-aminocyclohexyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 116579069
N-methoxy-2-(2-methoxyethoxy)benzamide
CID 47366431
(2-bromo-3-methylphenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 107984617
(2,6-dimethyl-4-pyridinyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 107502643
[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone
CID 177185601
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
(3-ethyl-4-pyridinyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 104659439

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone (CID 103450486) is cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccccc1C(=O)C1=CCCCCC1.
What is the InChIKey of cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is DBTFWFTYRYMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-19-12-13-20-16-11-7-6-10-15(16)17(18)14-8-4-2-3-5-9-14/h6-8,10-11H,2-5,9,12-13H2,1H3.
What are the key properties of cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone?
cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 274.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 103450486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).