hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate

C34H47ClN4O7 — CID 20820973

IUPAChexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2nccn2C)N2C(=O)OC(C)C2=O)c1
InChIInChI=1S/C34H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-45-33(43)25-18-19-26(35)27(23-25)37-31(41)28(29(40)30-36-20-21-38(30)3)39-32(42)24(2)46-34(39)44/h18-21,23-24,28H,4-17,22H2,1-3H3,(H,37,41)
InChIKeyQQPJIMNOYKLGRF-UHFFFAOYSA-N
MW659.22 g/mol
LogP7.27
Rot. Bonds21

About hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate

hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 20820973) has the molecular formula C34H47ClN4O7 and a molecular weight of 659.22 g/mol. Its IUPAC name is hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namehexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID20820973
Molecular FormulaC34H47ClN4O7
Molecular Weight659.22 g/mol
Exact Mass658.31
IUPAC Namehexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2nccn2C)N2C(=O)OC(C)C2=O)c1
InChIInChI=1S/C34H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-45-33(43)25-18-19-26(35)27(23-25)37-31(41)28(29(40)30-36-20-21-38(30)3)39-32(42)24(2)46-34(39)44/h18-21,23-24,28H,4-17,22H2,1-3H3,(H,37,41)
InChIKeyQQPJIMNOYKLGRF-UHFFFAOYSA-N
XLogP7.27
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.22
LogP ≤ 57.27
H-Bond Donors ≤ 51
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-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate with MolForge

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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
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
dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate
CID 54528730
N-[2-chloro-5-[(2-tetradecoxyphenyl)sulfamoyl]phenyl]-2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,3-thiazol-4-yl)propanamide
CID 20821024
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CID 20682055
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CID 122397829
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
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CID 90833653
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
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CID 19734149
(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
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Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of 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) is hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2nccn2C)N2C(=O)OC(C)C2=O)c1.
What is the InChIKey of hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is QQPJIMNOYKLGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN4O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-45-33(43)25-18-19-26(35)27(23-25)37-31(41)28(29(40)30-36-20-21-38(30)3)39-32(42)24(2)46-34(39)44/h18-21,23-24,28H,4-17,22H2,1-3H3,(H,37,41).
What are the key properties of hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate?
hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 659.22 g/mol, XLogP of 7.27, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-chloro-3-[[2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(1-methylimidazol-2-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 20820973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).