methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate

C21H30N2O4 — CID 66890428

IUPACmethyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCCCC(C)C(=O)CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H30N2O4/c1-4-5-16(2)19(24)11-13-22-14-12-20(25)23(22)15-10-17-6-8-18(9-7-17)21(26)27-3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyXIBOXYWXDKNPGQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.86
Rot. Bonds10

About methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate

methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate (PubChem CID 66890428) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
PubChem CID66890428
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCCCC(C)C(=O)CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H30N2O4/c1-4-5-16(2)19(24)11-13-22-14-12-20(25)23(22)15-10-17-6-8-18(9-7-17)21(26)27-3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyXIBOXYWXDKNPGQ-UHFFFAOYSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 59769716
methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;uranium;vanadium
CID 59769737
4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 59769699
methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66888886
methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
CID 11539976
4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 69108955
4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 66889577
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714134
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate (CID 66890428) is methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate is CCCC(C)C(=O)CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The InChIKey is XIBOXYWXDKNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-5-16(2)19(24)11-13-22-14-12-20(25)23(22)15-10-17-6-8-18(9-7-17)21(26)27-3/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate has a molecular weight of 374.48 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 66890428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).