methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate

C14H17ClFNO3 — CID 123960754

IUPACmethyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESC=C(Cl)C(=C(F)CCCC)c1noc(C)c1C(=O)OC
InChIInChI=1S/C14H17ClFNO3/c1-5-6-7-10(16)11(8(2)15)13-12(14(18)19-4)9(3)20-17-13/h2,5-7H2,1,3-4H3
InChIKeyCVSLKWLFZQKQKD-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.39
Rot. Bonds6

About methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate

methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 123960754) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID123960754
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESC=C(Cl)C(=C(F)CCCC)c1noc(C)c1C(=O)OC
InChIInChI=1S/C14H17ClFNO3/c1-5-6-7-10(16)11(8(2)15)13-12(14(18)19-4)9(3)20-17-13/h2,5-7H2,1,3-4H3
InChIKeyCVSLKWLFZQKQKD-UHFFFAOYSA-N
XLogP4.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 4-ethenyl-5-methyl-1,2-oxazole-3-carboxylate
CID 152577748
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 5-ethyl-3-(methylcarbamoyl)-1,2-oxazole-4-carboxylate
CID 57333910
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
methyl 3-(2-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 57425435
methyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486860
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604
methyl 5-(diethylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15066157
methyl 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-oxazole-4-carboxylate
CID 15315493
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate (CID 123960754) is methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate is C=C(Cl)C(=C(F)CCCC)c1noc(C)c1C(=O)OC.
What is the InChIKey of methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is CVSLKWLFZQKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-5-6-7-10(16)11(8(2)15)13-12(14(18)19-4)9(3)20-17-13/h2,5-7H2,1,3-4H3.
What are the key properties of methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluoroocta-1,3-dien-3-yl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 123960754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).