[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate

C21H23NO3 — CID 78895130

IUPAC[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H23NO3/c1-16-10-12-17(13-11-16)5-2-9-21(24)25-19-7-3-6-18(15-19)22-14-4-8-20(22)23/h3,6-7,10-13,15H,2,4-5,8-9,14H2,1H3
InChIKeyDWRNKIQOAQYZAE-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.05
Rot. Bonds6

About [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate

[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate (PubChem CID 78895130) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate
PubChem CID78895130
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate
SMILESCc1ccc(CCCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H23NO3/c1-16-10-12-17(13-11-16)5-2-9-21(24)25-19-7-3-6-18(15-19)22-14-4-8-20(22)23/h3,6-7,10-13,15H,2,4-5,8-9,14H2,1H3
InChIKeyDWRNKIQOAQYZAE-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-oxopyrrolidin-1-yl)phenyl] 3-(2,6-dimethylphenoxy)propanoate
CID 78895132
[3-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-ethoxyphenyl)propanoate
CID 78818550
N-[(3-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 38294113
4-[3-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43665961
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
CID 142760205
(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
methyl 2,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoate
CID 79620550
4-butyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 8589902
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9228105
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
1-[3-(3-oxopentan-2-yloxy)phenyl]pyrrolidin-2-one
CID 64865890
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729151

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate?
The IUPAC name of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate (CID 78895130) is [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate.
What is the SMILES notation for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate?
The canonical SMILES for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate is Cc1ccc(CCCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate?
The InChIKey is DWRNKIQOAQYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16-10-12-17(13-11-16)5-2-9-21(24)25-19-7-3-6-18(15-19)22-14-4-8-20(22)23/h3,6-7,10-13,15H,2,4-5,8-9,14H2,1H3.
What are the key properties of [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate?
[3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate has a molecular weight of 337.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxopyrrolidin-1-yl)phenyl] 4-(4-methylphenyl)butanoate is sourced from PubChem (CID 78895130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).