dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate

C35H46ClN3O7 — CID 59903027

IUPACdodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(C)cc2)N2C(=O)C(OCC)N(C)C2=O)c1
InChIInChI=1S/C35H46ClN3O7/c1-5-7-8-9-10-11-12-13-14-15-22-46-34(43)26-20-21-27(36)28(23-26)37-31(41)29(30(40)25-18-16-24(3)17-19-25)39-32(42)33(45-6-2)38(4)35(39)44/h16-21,23,29,33H,5-15,22H2,1-4H3,(H,37,41)
InChIKeySXETWDDLXHQFSS-UHFFFAOYSA-N
MW656.22 g/mol
LogP7.17
Rot. Bonds19

About dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate

dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate (PubChem CID 59903027) has the molecular formula C35H46ClN3O7 and a molecular weight of 656.22 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
PubChem CID59903027
Molecular FormulaC35H46ClN3O7
Molecular Weight656.22 g/mol
Exact Mass655.30
IUPAC Namedodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(C)cc2)N2C(=O)C(OCC)N(C)C2=O)c1
InChIInChI=1S/C35H46ClN3O7/c1-5-7-8-9-10-11-12-13-14-15-22-46-34(43)26-20-21-27(36)28(23-26)37-31(41)29(30(40)25-18-16-24(3)17-19-25)39-32(42)33(45-6-2)38(4)35(39)44/h16-21,23,29,33H,5-15,22H2,1-4H3,(H,37,41)
InChIKeySXETWDDLXHQFSS-UHFFFAOYSA-N
XLogP7.17
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.22
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
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
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
2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 21447927
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
pentadecyl 4-chloro-3-[[3-[5-(dimethylcarbamoylamino)-2-(4-methoxyphenyl)-1-methylindol-3-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 20648354
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
heptyl 3,4-dichlorobenzoate
CID 122397829
triacontyl 4-methylbenzoate
CID 151561667
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
CID 20820880

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate (CID 59903027) is dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(C)cc2)N2C(=O)C(OCC)N(C)C2=O)c1.
What is the InChIKey of dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is SXETWDDLXHQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN3O7/c1-5-7-8-9-10-11-12-13-14-15-22-46-34(43)26-20-21-27(36)28(23-26)37-31(41)29(30(40)25-18-16-24(3)17-19-25)39-32(42)33(45-6-2)38(4)35(39)44/h16-21,23,29,33H,5-15,22H2,1-4H3,(H,37,41).
What are the key properties of dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate?
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 656.22 g/mol, XLogP of 7.17, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 59903027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).