ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate

C13H16Cl2FNO2 — CID 176942055

IUPACethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate
SMILESCCOC(=O)C(C=C(C)CC)=C/N=C(\Cl)C(F)=CCl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-9(3)6-10(13(18)19-5-2)8-17-12(15)11(16)7-14/h6-8H,4-5H2,1-3H3/b9-6?,10-8?,11-7?,17-12-
InChIKeyXIDUKPWUTZTWQO-SDJNIPCASA-N
MW308.18 g/mol
LogP4.48
Rot. Bonds6

About ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate

ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate (PubChem CID 176942055) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate
PubChem CID176942055
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Nameethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate
SMILESCCOC(=O)C(C=C(C)CC)=C/N=C(\Cl)C(F)=CCl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-9(3)6-10(13(18)19-5-2)8-17-12(15)11(16)7-14/h6-8H,4-5H2,1-3H3/b9-6?,10-8?,11-7?,17-12-
InChIKeyXIDUKPWUTZTWQO-SDJNIPCASA-N
XLogP4.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate?
The IUPAC name of ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate (CID 176942055) is ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate.
What is the SMILES notation for ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate?
The canonical SMILES for ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate is CCOC(=O)C(C=C(C)CC)=C/N=C(\Cl)C(F)=CCl.
What is the InChIKey of ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate?
The InChIKey is XIDUKPWUTZTWQO-SDJNIPCASA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-4-9(3)6-10(13(18)19-5-2)8-17-12(15)11(16)7-14/h6-8H,4-5H2,1-3H3/b9-6?,10-8?,11-7?,17-12-.
What are the key properties of ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate?
ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate has a molecular weight of 308.18 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1,3-dichloro-2-fluoroprop-2-enylidene)amino]methylidene]-4-methylhex-3-enoate is sourced from PubChem (CID 176942055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).