2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one

C21H22O3 — CID 14141966

IUPAC2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one
SMILESCOC1C(=O)C(CC(C)=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(22)13-17-18(15-9-5-3-6-10-15)19(21(24-2)20(17)23)16-11-7-4-8-12-16/h3-12,17-19,21H,13H2,1-2H3
InChIKeyBJSRSDHHPILODQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.75
Rot. Bonds5

About 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one

2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one (PubChem CID 14141966) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one.

Molecular Properties

Compound Name2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one
PubChem CID14141966
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one
SMILESCOC1C(=O)C(CC(C)=O)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(22)13-17-18(15-9-5-3-6-10-15)19(21(24-2)20(17)23)16-11-7-4-8-12-16/h3-12,17-19,21H,13H2,1-2H3
InChIKeyBJSRSDHHPILODQ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methoxy-4-phenylcyclohexan-1-one
CID 19030151
Methyl 2-oxo-2-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 72819917
(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
CID 14780070
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
1-(Oxolan-2-yl)-2,2-diphenylethanone
CID 15643880
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
6-Ethoxy-carbonyl-3,5-diphenylcyclohex-2-en-1-one
CID 129771463
(2S)-8,8-dimethyl-2-phenyl-6-oxaspiro[4.5]decane-4,9-dione
CID 134951866
(5R,10R)-10-phenyl-6-oxaspiro[4.5]decan-4-one
CID 134957796
(3S)-3-ethoxy-1,4-diphenylbutan-2-one
CID 134968401
cis-(2R,4S)-2-ethenyl-4-phenyl-2-phenylmethoxycyclopentan-1-one
CID 135054875
2-Methoxy-6-phenylcyclohexan-1-one
CID 135067102

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one?
The IUPAC name of 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one (CID 14141966) is 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one.
What is the SMILES notation for 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one?
The canonical SMILES for 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one is COC1C(=O)C(CC(C)=O)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one?
The InChIKey is BJSRSDHHPILODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-14(22)13-17-18(15-9-5-3-6-10-15)19(21(24-2)20(17)23)16-11-7-4-8-12-16/h3-12,17-19,21H,13H2,1-2H3.
What are the key properties of 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one?
2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one has a molecular weight of 322.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one is sourced from PubChem (CID 14141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).