2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one

C18H23FO4 — CID 58882507

IUPAC2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one
SMILESCOC(OC)C(=O)C1CCCCC(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C18H23FO4/c1-22-18(23-2)17(21)15-9-4-3-7-13(16(15)20)10-12-6-5-8-14(19)11-12/h5-6,8,11,13,15,18H,3-4,7,9-10H2,1-2H3
InChIKeyOLYVDMYOLIFJMM-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.93
Rot. Bonds6

About 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one

2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one (PubChem CID 58882507) has the molecular formula C18H23FO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one
PubChem CID58882507
Molecular FormulaC18H23FO4
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Name2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one
SMILESCOC(OC)C(=O)C1CCCCC(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C18H23FO4/c1-22-18(23-2)17(21)15-9-4-3-7-13(16(15)20)10-12-6-5-8-14(19)11-12/h5-6,8,11,13,15,18H,3-4,7,9-10H2,1-2H3
InChIKeyOLYVDMYOLIFJMM-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one?
The IUPAC name of 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one (CID 58882507) is 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one is COC(OC)C(=O)C1CCCCC(Cc2cccc(F)c2)C1=O.
What is the InChIKey of 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one?
The InChIKey is OLYVDMYOLIFJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO4/c1-22-18(23-2)17(21)15-9-4-3-7-13(16(15)20)10-12-6-5-8-14(19)11-12/h5-6,8,11,13,15,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one?
2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one has a molecular weight of 322.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyacetyl)-7-[(3-fluorophenyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 58882507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).