ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate

C21H20N2O2 — CID 134871484

IUPACethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1ccccc1)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-3-25-21(24)20(11-7-10-18-8-5-4-6-9-18)23-16-22-19-14-12-17(2)13-15-19/h4-15H,3H2,1-2H3/b10-7+,20-11-
InChIKeyLNAYNHFBOONXFI-VTGAJVDQSA-N
MW332.40 g/mol
LogP4.96
Rot. Bonds6

About ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate

ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate (PubChem CID 134871484) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate
PubChem CID134871484
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1ccccc1)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C21H20N2O2/c1-3-25-21(24)20(11-7-10-18-8-5-4-6-9-18)23-16-22-19-14-12-17(2)13-15-19/h4-15H,3H2,1-2H3/b10-7+,20-11-
InChIKeyLNAYNHFBOONXFI-VTGAJVDQSA-N
XLogP4.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate (CID 134871484) is ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate is CCOC(=O)/C(=C/C=C/c1ccccc1)N=C=Nc1ccc(C)cc1.
What is the InChIKey of ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate?
The InChIKey is LNAYNHFBOONXFI-VTGAJVDQSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-25-21(24)20(11-7-10-18-8-5-4-6-9-18)23-16-22-19-14-12-17(2)13-15-19/h4-15H,3H2,1-2H3/b10-7+,20-11-.
What are the key properties of ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate?
ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate has a molecular weight of 332.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-[(4-methylphenyl)iminomethylideneamino]-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 134871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).