(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate

C16H17NO2 — CID 138565048

IUPAC(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C(=C\C=C/C)C(=O)ON=C(C)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-4-6-10-14(5-2)16(18)19-17-13(3)15-11-8-7-9-12-15/h4-12H,2H2,1,3H3/b6-4-,14-10+,17-13?
InChIKeyDZWDYBRBGFFYOC-ZMSOKUAISA-N
MW255.32 g/mol
LogP3.64
Rot. Bonds5

About (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate

(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate (PubChem CID 138565048) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate.

Molecular Properties

Compound Name(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
PubChem CID138565048
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C(=C\C=C/C)C(=O)ON=C(C)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-4-6-10-14(5-2)16(18)19-17-13(3)15-11-8-7-9-12-15/h4-12H,2H2,1,3H3/b6-4-,14-10+,17-13?
InChIKeyDZWDYBRBGFFYOC-ZMSOKUAISA-N
XLogP3.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.64
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylethylideneamino] 2-methylprop-2-enoate
CID 14745058
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
[(E)-1-phenylethylideneamino] acetate
CID 5392489
(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
CID 145408406
CID 177024832
CID 177024832
(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
CID 142275586
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
ethane;[(Z)-1-phenylethylideneamino] N-methylcarbamate
CID 172950425
[(6E,8Z)-6-ethenyl-4-propyldeca-4,6,8-trien-5-yl]benzene
CID 142235568
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1-phenylethanimine
CID 144645018
(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
CID 144955249

Frequently Asked Questions

What is the IUPAC name of (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The IUPAC name of (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate (CID 138565048) is (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate.
What is the SMILES notation for (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The canonical SMILES for (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate is C=C/C(=C\C=C/C)C(=O)ON=C(C)c1ccccc1.
What is the InChIKey of (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The InChIKey is DZWDYBRBGFFYOC-ZMSOKUAISA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-6-10-14(5-2)16(18)19-17-13(3)15-11-8-7-9-12-15/h4-12H,2H2,1,3H3/b6-4-,14-10+,17-13?.
What are the key properties of (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate?
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate has a molecular weight of 255.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate is sourced from PubChem (CID 138565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).