ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate

C18H15N3O3 — CID 126419163

IUPACethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(\C(=C=N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H15N3O3/c1-3-24-18(22)14(10-19)6-9-17(15(11-20)12-21)13-4-7-16(23-2)8-5-13/h4-9,20H,3H2,1-2H3/b14-6+,17-9-
InChIKeySTQDXINAFVXASA-LBOIKMCRSA-N
MW321.34 g/mol
LogP2.79
Rot. Bonds6

About ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate

ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate (PubChem CID 126419163) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
PubChem CID126419163
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Nameethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(\C(=C=N)C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H15N3O3/c1-3-24-18(22)14(10-19)6-9-17(15(11-20)12-21)13-4-7-16(23-2)8-5-13/h4-9,20H,3H2,1-2H3/b14-6+,17-9-
InChIKeySTQDXINAFVXASA-LBOIKMCRSA-N
XLogP2.79
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate 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

[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
CID 4150944
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
CID 10070754
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate (CID 126419163) is ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate is CCOC(=O)/C(C#N)=C/C=C(\C(=C=N)C#N)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate?
The InChIKey is STQDXINAFVXASA-LBOIKMCRSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-3-24-18(22)14(10-19)6-9-17(15(11-20)12-21)13-4-7-16(23-2)8-5-13/h4-9,20H,3H2,1-2H3/b14-6+,17-9-.
What are the key properties of ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate?
ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate has a molecular weight of 321.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate is sourced from PubChem (CID 126419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).