4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one

C20H29NO3 — CID 91121012

IUPAC4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCCC(Oc1cc(C2CNC(=O)C2)ccc1OC)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-17(14-7-5-4-6-8-14)24-19-11-15(9-10-18(19)23-2)16-12-20(22)21-13-16/h9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,21,22)
InChIKeyQPCPVQBMUWJRLA-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.04
Rot. Bonds6

About 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one

4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one (PubChem CID 91121012) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one
PubChem CID91121012
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCCC(Oc1cc(C2CNC(=O)C2)ccc1OC)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-17(14-7-5-4-6-8-14)24-19-11-15(9-10-18(19)23-2)16-12-20(22)21-13-16/h9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,21,22)
InChIKeyQPCPVQBMUWJRLA-UHFFFAOYSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one (CID 91121012) is 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one is CCC(Oc1cc(C2CNC(=O)C2)ccc1OC)C1CCCCC1.
What is the InChIKey of 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is QPCPVQBMUWJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-17(14-7-5-4-6-8-14)24-19-11-15(9-10-18(19)23-2)16-12-20(22)21-13-16/h9-11,14,16-17H,3-8,12-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one?
4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 331.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-cyclohexylpropoxy)-4-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 91121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).