2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile

C18H23NO4 — CID 10852963

IUPAC2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile
SMILESCOc1cc(CCCC2CCC(=O)C2C#N)cc(OC)c1OC
InChIInChI=1S/C18H23NO4/c1-21-16-9-12(10-17(22-2)18(16)23-3)5-4-6-13-7-8-15(20)14(13)11-19/h9-10,13-14H,4-8H2,1-3H3
InChIKeyFPSODJMGXVQURX-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.15
Rot. Bonds7

About 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile

2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile (PubChem CID 10852963) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile
PubChem CID10852963
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile
SMILESCOc1cc(CCCC2CCC(=O)C2C#N)cc(OC)c1OC
InChIInChI=1S/C18H23NO4/c1-21-16-9-12(10-17(22-2)18(16)23-3)5-4-6-13-7-8-15(20)14(13)11-19/h9-10,13-14H,4-8H2,1-3H3
InChIKeyFPSODJMGXVQURX-UHFFFAOYSA-N
XLogP3.15
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
butyl-methyl-[(3,4,5-trimethoxyphenyl)methyl]azanium
CID 7317677
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile
CID 24994871
3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
CID 139386516
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile?
The IUPAC name of 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile (CID 10852963) is 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile is COc1cc(CCCC2CCC(=O)C2C#N)cc(OC)c1OC.
What is the InChIKey of 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile?
The InChIKey is FPSODJMGXVQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-16-9-12(10-17(22-2)18(16)23-3)5-4-6-13-7-8-15(20)14(13)11-19/h9-10,13-14H,4-8H2,1-3H3.
What are the key properties of 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile?
2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 10852963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).