dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate

C37H47ClN4O7 — CID 90833653

IUPACdodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(O)c2ccnn2Cc2ccccc2)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C37H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-16-23-48-34(45)27-19-20-28(38)29(24-27)40-33(44)31(42-35(46)37(2,3)49-36(42)47)32(43)30-21-22-39-41(30)25-26-17-14-13-15-18-26/h13-15,17-22,24,31-32,43H,4-12,16,23,25H2,1-3H3,(H,40,44)
InChIKeyPCOFDZXTINUFQX-UHFFFAOYSA-N
MW695.26 g/mol
LogP7.46
Rot. Bonds19

About dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate

dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate (PubChem CID 90833653) has the molecular formula C37H47ClN4O7 and a molecular weight of 695.26 g/mol. Its IUPAC name is dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namedodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate
PubChem CID90833653
Molecular FormulaC37H47ClN4O7
Molecular Weight695.26 g/mol
Exact Mass694.31
IUPAC Namedodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(O)c2ccnn2Cc2ccccc2)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C37H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-16-23-48-34(45)27-19-20-28(38)29(24-27)40-33(44)31(42-35(46)37(2,3)49-36(42)47)32(43)30-21-22-39-41(30)25-26-17-14-13-15-18-26/h13-15,17-22,24,31-32,43H,4-12,16,23,25H2,1-3H3,(H,40,44)
InChIKeyPCOFDZXTINUFQX-UHFFFAOYSA-N
XLogP7.46
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

dodecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(2,5-dimethylfuran-3-yl)-3-oxopropanoyl]amino]benzoate
CID 20820958
N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
CID 20821079
N-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetamide;tetradecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 91557248
hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate
CID 20820973
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
heptyl 3,4-dichlorobenzoate
CID 122397829
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
CID 20722502
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate?
The IUPAC name of dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate (CID 90833653) is dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate?
The canonical SMILES for dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(O)c2ccnn2Cc2ccccc2)N2C(=O)OC(C)(C)C2=O)c1.
What is the InChIKey of dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate?
The InChIKey is PCOFDZXTINUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-16-23-48-34(45)27-19-20-28(38)29(24-27)40-33(44)31(42-35(46)37(2,3)49-36(42)47)32(43)30-21-22-39-41(30)25-26-17-14-13-15-18-26/h13-15,17-22,24,31-32,43H,4-12,16,23,25H2,1-3H3,(H,40,44).
What are the key properties of dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate?
dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate has a molecular weight of 695.26 g/mol, XLogP of 7.46, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 90833653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).