dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate

C36H48ClN3O9 — CID 20682055

IUPACdodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)NC(OCCOCCOC)C2=O)c1
InChIInChI=1S/C36H48ClN3O9/c1-3-4-5-6-7-8-9-10-11-15-20-49-35(44)27-18-19-28(37)29(25-27)38-32(42)30(31(41)26-16-13-12-14-17-26)40-34(43)33(39-36(40)45)48-24-23-47-22-21-46-2/h12-14,16-19,25,30,33H,3-11,15,20-24H2,1-2H3,(H,38,42)(H,39,45)
InChIKeyUXVKINIJPVRKEU-UHFFFAOYSA-N
MW702.25 g/mol
LogP6.17
Rot. Bonds24

About dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate

dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate (PubChem CID 20682055) has the molecular formula C36H48ClN3O9 and a molecular weight of 702.25 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
PubChem CID20682055
Molecular FormulaC36H48ClN3O9
Molecular Weight702.25 g/mol
Exact Mass701.31
IUPAC Namedodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)NC(OCCOCCOC)C2=O)c1
InChIInChI=1S/C36H48ClN3O9/c1-3-4-5-6-7-8-9-10-11-15-20-49-35(44)27-18-19-28(37)29(25-27)38-32(42)30(31(41)26-16-13-12-14-17-26)40-34(43)33(39-36(40)45)48-24-23-47-22-21-46-2/h12-14,16-19,25,30,33H,3-11,15,20-24H2,1-2H3,(H,38,42)(H,39,45)
InChIKeyUXVKINIJPVRKEU-UHFFFAOYSA-N
XLogP6.17
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 56.17
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'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
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
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
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CID 56978621
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
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
(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
CID 20659356
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
2-nonoxyethyl benzoate
CID 140608587
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate (CID 20682055) is dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)NC(OCCOCCOC)C2=O)c1.
What is the InChIKey of dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate?
The InChIKey is UXVKINIJPVRKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN3O9/c1-3-4-5-6-7-8-9-10-11-15-20-49-35(44)27-18-19-28(37)29(25-27)38-32(42)30(31(41)26-16-13-12-14-17-26)40-34(43)33(39-36(40)45)48-24-23-47-22-21-46-2/h12-14,16-19,25,30,33H,3-11,15,20-24H2,1-2H3,(H,38,42)(H,39,45).
What are the key properties of dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate?
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate has a molecular weight of 702.25 g/mol, XLogP of 6.17, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 20682055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).