hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate

C45H66N4O8 — CID 23382996

IUPAChexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(OC(=O)N(C)C)C(=O)c2[nH]c(=O)n(CCCC)c2-c2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C45H66N4O8/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-25-31-55-43(52)35-28-29-36(37(32-35)56-33(3)4)46-42(51)41(57-45(54)48(5)6)40(50)38-39(34-26-23-22-24-27-34)49(30-10-8-2)44(53)47-38/h22-24,26-29,32-33,41H,7-21,25,30-31H2,1-6H3,(H,46,51)(H,47,53)
InChIKeyWDVWJLHEYLRPBO-UHFFFAOYSA-N
MW791.04 g/mol
LogP9.96
Rot. Bonds27

About hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate

hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 23382996) has the molecular formula C45H66N4O8 and a molecular weight of 791.04 g/mol. Its IUPAC name is hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namehexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
PubChem CID23382996
Molecular FormulaC45H66N4O8
Molecular Weight791.04 g/mol
Exact Mass790.49
IUPAC Namehexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(OC(=O)N(C)C)C(=O)c2[nH]c(=O)n(CCCC)c2-c2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C45H66N4O8/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-25-31-55-43(52)35-28-29-36(37(32-35)56-33(3)4)46-42(51)41(57-45(54)48(5)6)40(50)38-39(34-26-23-22-24-27-34)49(30-10-8-2)44(53)47-38/h22-24,26-29,32-33,41H,7-21,25,30-31H2,1-6H3,(H,46,51)(H,47,53)
InChIKeyWDVWJLHEYLRPBO-UHFFFAOYSA-N
XLogP9.96
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.04
LogP ≤ 59.96
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'}

Analyze hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Related Compounds

hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
CID 23382997
1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
CID 91739473
tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 21058999
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
hexyl benzoate
CID 23235
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate (CID 23382996) is hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(OC(=O)N(C)C)C(=O)c2[nH]c(=O)n(CCCC)c2-c2ccccc2)c(OC(C)C)c1.
What is the InChIKey of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is WDVWJLHEYLRPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N4O8/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-25-31-55-43(52)35-28-29-36(37(32-35)56-33(3)4)46-42(51)41(57-45(54)48(5)6)40(50)38-39(34-26-23-22-24-27-34)49(30-10-8-2)44(53)47-38/h22-24,26-29,32-33,41H,7-21,25,30-31H2,1-6H3,(H,46,51)(H,47,53).
What are the key properties of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?
hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 791.04 g/mol, XLogP of 9.96, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-2-(dimethylcarbamoyloxy)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 23382996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).