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

C33H43ClN2O8 — CID 20820958

IUPACdodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2cc(C)oc2C)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C33H43ClN2O8/c1-6-7-8-9-10-11-12-13-14-15-18-42-30(39)23-16-17-25(34)26(20-23)35-29(38)27(28(37)24-19-21(2)43-22(24)3)36-31(40)33(4,5)44-32(36)41/h16-17,19-20,27H,6-15,18H2,1-5H3,(H,35,38)
InChIKeyPTRWGUSJJXSYRE-UHFFFAOYSA-N
MW631.17 g/mol
LogP7.57
Rot. Bonds17

About 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

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 (PubChem CID 20820958) has the molecular formula C33H43ClN2O8 and a molecular weight of 631.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecyl 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
PubChem CID20820958
Molecular FormulaC33H43ClN2O8
Molecular Weight631.17 g/mol
Exact Mass630.27
IUPAC Namedodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2cc(C)oc2C)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C33H43ClN2O8/c1-6-7-8-9-10-11-12-13-14-15-18-42-30(39)23-16-17-25(34)26(20-23)35-29(38)27(28(37)24-19-21(2)43-22(24)3)36-31(40)33(4,5)44-32(36)41/h16-17,19-20,27H,6-15,18H2,1-5H3,(H,35,38)
InChIKeyPTRWGUSJJXSYRE-UHFFFAOYSA-N
XLogP7.57
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2cc(C)oc2C)N2C(=O)OC(C)(C)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is PTRWGUSJJXSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O8/c1-6-7-8-9-10-11-12-13-14-15-18-42-30(39)23-16-17-25(34)26(20-23)35-29(38)27(28(37)24-19-21(2)43-22(24)3)36-31(40)33(4,5)44-32(36)41/h16-17,19-20,27H,6-15,18H2,1-5H3,(H,35,38).
What are the key properties of 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?
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 has a molecular weight of 631.17 g/mol, XLogP of 7.57, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20820958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).