dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate

C24H34ClNO5 — CID 54528730

IUPACdodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(CN2C(=O)OC(C)C2=O)c1
InChIInChI=1S/C24H34ClNO5/c1-3-4-5-6-7-8-9-10-11-12-15-30-23(28)19-13-14-21(25)20(16-19)17-26-22(27)18(2)31-24(26)29/h13-14,16,18H,3-12,15,17H2,1-2H3
InChIKeyMBMZARLUACQAIY-UHFFFAOYSA-N
MW451.99 g/mol
LogP6.28
Rot. Bonds14

About dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate

dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate (PubChem CID 54528730) has the molecular formula C24H34ClNO5 and a molecular weight of 451.99 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate
PubChem CID54528730
Molecular FormulaC24H34ClNO5
Molecular Weight451.99 g/mol
Exact Mass451.21
IUPAC Namedodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(CN2C(=O)OC(C)C2=O)c1
InChIInChI=1S/C24H34ClNO5/c1-3-4-5-6-7-8-9-10-11-12-15-30-23(28)19-13-14-21(25)20(16-19)17-26-22(27)18(2)31-24(26)29/h13-14,16,18H,3-12,15,17H2,1-2H3
InChIKeyMBMZARLUACQAIY-UHFFFAOYSA-N
XLogP6.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
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
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
hexadecyl 4-chloro-3-(furan-2-yl)benzoate
CID 168528689
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
butyl 4-chloro-3-fluorobenzoate
CID 107989502
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The IUPAC name of dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate (CID 54528730) is dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The canonical SMILES for dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(CN2C(=O)OC(C)C2=O)c1.
What is the InChIKey of dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate?
The InChIKey is MBMZARLUACQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO5/c1-3-4-5-6-7-8-9-10-11-12-15-30-23(28)19-13-14-21(25)20(16-19)17-26-22(27)18(2)31-24(26)29/h13-14,16,18H,3-12,15,17H2,1-2H3.
What are the key properties of dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate?
dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate has a molecular weight of 451.99 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-[(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzoate is sourced from PubChem (CID 54528730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).