ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate

C20H15ClF3NO2 — CID 142749716

IUPACethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)n2c(Cl)cccc12
InChIInChI=1S/C20H15ClF3NO2/c1-2-27-19(26)16-12-15(25-17(16)4-3-5-18(25)21)11-8-13-6-9-14(10-7-13)20(22,23)24/h3-12H,2H2,1H3/b11-8+
InChIKeyFBVBUOMUMMHOOV-DHZHZOJOSA-N
MW393.79 g/mol
LogP5.96
Rot. Bonds4

About ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate

ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate (PubChem CID 142749716) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate
PubChem CID142749716
Molecular FormulaC20H15ClF3NO2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Nameethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)n2c(Cl)cccc12
InChIInChI=1S/C20H15ClF3NO2/c1-2-27-19(26)16-12-15(25-17(16)4-3-5-18(25)21)11-8-13-6-9-14(10-7-13)20(22,23)24/h3-12H,2H2,1H3/b11-8+
InChIKeyFBVBUOMUMMHOOV-DHZHZOJOSA-N
XLogP5.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate 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

ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 3-[(E)-2-(2-chlorophenyl)ethenyl]indolizine-1-carboxylate
CID 142749731
ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 23141481
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 6-chloro-4-oxoquinolizine-3-carboxylate
CID 163320844
ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 140992483
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate (CID 142749716) is ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate is CCOC(=O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)n2c(Cl)cccc12.
What is the InChIKey of ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate?
The InChIKey is FBVBUOMUMMHOOV-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c1-2-27-19(26)16-12-15(25-17(16)4-3-5-18(25)21)11-8-13-6-9-14(10-7-13)20(22,23)24/h3-12H,2H2,1H3/b11-8+.
What are the key properties of ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate?
ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate has a molecular weight of 393.79 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate is sourced from PubChem (CID 142749716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).