methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate

C18H23NO2 — CID 143940101

IUPACmethyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate
SMILESCCC(/C=C/C(=O)OC)=C\N=C(/C)c1cccc(CC)c1
InChIInChI=1S/C18H23NO2/c1-5-15-8-7-9-17(12-15)14(3)19-13-16(6-2)10-11-18(20)21-4/h7-13H,5-6H2,1-4H3/b11-10+,16-13+,19-14+
InChIKeyUQEJWWRKGZAQDN-GGVQSCAOSA-N
MW285.39 g/mol
LogP4.08
Rot. Bonds6

About methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate

methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate (PubChem CID 143940101) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate
PubChem CID143940101
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namemethyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate
SMILESCCC(/C=C/C(=O)OC)=C\N=C(/C)c1cccc(CC)c1
InChIInChI=1S/C18H23NO2/c1-5-15-8-7-9-17(12-15)14(3)19-13-16(6-2)10-11-18(20)21-4/h7-13H,5-6H2,1-4H3/b11-10+,16-13+,19-14+
InChIKeyUQEJWWRKGZAQDN-GGVQSCAOSA-N
XLogP4.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.08
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 methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate?
The IUPAC name of methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate (CID 143940101) is methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate?
The canonical SMILES for methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate is CCC(/C=C/C(=O)OC)=C\N=C(/C)c1cccc(CC)c1.
What is the InChIKey of methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate?
The InChIKey is UQEJWWRKGZAQDN-GGVQSCAOSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-15-8-7-9-17(12-15)14(3)19-13-16(6-2)10-11-18(20)21-4/h7-13H,5-6H2,1-4H3/b11-10+,16-13+,19-14+.
What are the key properties of methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate?
methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate has a molecular weight of 285.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-[[1-(3-ethylphenyl)ethylideneamino]methylidene]hex-2-enoate is sourced from PubChem (CID 143940101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).