dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate

C38H52ClN3O7 — CID 54024979

IUPACdodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(Cl)c1
InChIInChI=1S/C38H52ClN3O7/c1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-30(29(39)25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27/h16-18,20-23,25,31,45H,6-15,19,24,26H2,1-5H3,(H,40,44)
InChIKeyLBOCNDSVGFDYAH-UHFFFAOYSA-N
MW698.30 g/mol
LogP8.33
Rot. Bonds20

About dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate

dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate (PubChem CID 54024979) has the molecular formula C38H52ClN3O7 and a molecular weight of 698.30 g/mol. Its IUPAC name is dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Namedodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
PubChem CID54024979
Molecular FormulaC38H52ClN3O7
Molecular Weight698.30 g/mol
Exact Mass697.35
IUPAC Namedodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(Cl)c1
InChIInChI=1S/C38H52ClN3O7/c1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-30(29(39)25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27/h16-18,20-23,25,31,45H,6-15,19,24,26H2,1-5H3,(H,40,44)
InChIKeyLBOCNDSVGFDYAH-UHFFFAOYSA-N
XLogP8.33
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.30
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
CID 91242096
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
CID 90722092
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
CID 91019869
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
CID 54141198
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 91504493
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
heptyl 3,4-dichlorobenzoate
CID 122397829

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate?
The IUPAC name of dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate (CID 54024979) is dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate.
What is the SMILES notation for dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate?
The canonical SMILES for dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate is CCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(Cl)c1.
What is the InChIKey of dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate?
The InChIKey is LBOCNDSVGFDYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52ClN3O7/c1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-30(29(39)25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27/h16-18,20-23,25,31,45H,6-15,19,24,26H2,1-5H3,(H,40,44).
What are the key properties of dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate?
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate has a molecular weight of 698.30 g/mol, XLogP of 8.33, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 54024979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).