2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate

C15H13Cl3N2O4 — CID 139704320

IUPAC2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C=Cc2nnc(C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C15H13Cl3N2O4/c1-10(21)22-8-9-23-12-5-2-11(3-6-12)4-7-13-19-20-14(24-13)15(16,17)18/h2-7H,8-9H2,1H3
InChIKeyLFFGHZMCKOGDQT-UHFFFAOYSA-N
MW391.64 g/mol
LogP4.01
Rot. Bonds6

About 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate

2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate (PubChem CID 139704320) has the molecular formula C15H13Cl3N2O4 and a molecular weight of 391.64 g/mol. Its IUPAC name is 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate
PubChem CID139704320
Molecular FormulaC15H13Cl3N2O4
Molecular Weight391.64 g/mol
Exact Mass389.99
IUPAC Name2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C=Cc2nnc(C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C15H13Cl3N2O4/c1-10(21)22-8-9-23-12-5-2-11(3-6-12)4-7-13-19-20-14(24-13)15(16,17)18/h2-7H,8-9H2,1H3
InChIKeyLFFGHZMCKOGDQT-UHFFFAOYSA-N
XLogP4.01
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate 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

6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
CID 59445237
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
CID 67511513
[2-[(E)-2-phenylethenyl]-1,3-oxazol-5-yl]methyl acetate
CID 46201506
4-[(E)-2-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 168764604
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
N-(hydroxymethyl)-2-[4-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]phenoxy]acetamide
CID 134394183
1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate (CID 139704320) is 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C=Cc2nnc(C(Cl)(Cl)Cl)o2)cc1.
What is the InChIKey of 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate?
The InChIKey is LFFGHZMCKOGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4/c1-10(21)22-8-9-23-12-5-2-11(3-6-12)4-7-13-19-20-14(24-13)15(16,17)18/h2-7H,8-9H2,1H3.
What are the key properties of 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate?
2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate has a molecular weight of 391.64 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(trichloromethyl)-1,3,4-oxadiazol-2-yl]ethenyl]phenoxy]ethyl acetate is sourced from PubChem (CID 139704320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).