5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one

C18H27NO2 — CID 104687527

IUPAC5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCCCCOc1ccc(CC2(CC)CCC(=O)N2)cc1
InChIInChI=1S/C18H27NO2/c1-3-5-6-13-21-16-9-7-15(8-10-16)14-18(4-2)12-11-17(20)19-18/h7-10H,3-6,11-14H2,1-2H3,(H,19,20)
InChIKeyQKCCFLSUBNUXHB-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.86
Rot. Bonds8

About 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one

5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 104687527) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID104687527
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCCCCOc1ccc(CC2(CC)CCC(=O)N2)cc1
InChIInChI=1S/C18H27NO2/c1-3-5-6-13-21-16-9-7-15(8-10-16)14-18(4-2)12-11-17(20)19-18/h7-10H,3-6,11-14H2,1-2H3,(H,19,20)
InChIKeyQKCCFLSUBNUXHB-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-propan-2-yl-5-[(4-propoxyphenyl)methyl]pyrrolidin-2-one
CID 104687812
1,4-dipentoxybenzene
CID 18314717
4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 22618854
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
1-[2-(4-butoxyphenyl)ethyl]-1,3-diazinane-2,4-dione
CID 20833803
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
1-(1,2-dimethylcyclopropyl)-4-pentoxybenzene
CID 155310542

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one (CID 104687527) is 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one is CCCCCOc1ccc(CC2(CC)CCC(=O)N2)cc1.
What is the InChIKey of 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is QKCCFLSUBNUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-6-13-21-16-9-7-15(8-10-16)14-18(4-2)12-11-17(20)19-18/h7-10H,3-6,11-14H2,1-2H3,(H,19,20).
What are the key properties of 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one?
5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 104687527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).