[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide

C18H14N3O3- — CID 4150944

IUPAC[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
SMILESCCOC(=O)C(C#N)=CC=C(C(=C=[N-])C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H14N3O3/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/h4-9H,3H2,1-2H3/q-1
InChIKeyNRLICRPMDIXIQL-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.78
Rot. Bonds6

About [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide

[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide (PubChem CID 4150944) has the molecular formula C18H14N3O3- and a molecular weight of 320.33 g/mol. Its IUPAC name is [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide.

Molecular Properties

Compound Name[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
PubChem CID4150944
Molecular FormulaC18H14N3O3-
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
SMILESCCOC(=O)C(C#N)=CC=C(C(=C=[N-])C#N)c1ccc(OC)cc1
InChIInChI=1S/C18H14N3O3/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/h4-9H,3H2,1-2H3/q-1
InChIKeyNRLICRPMDIXIQL-UHFFFAOYSA-N
XLogP2.78
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
CID 126419163
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
[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 [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide?
The IUPAC name of [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide (CID 4150944) is [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide.
What is the SMILES notation for [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide?
The canonical SMILES for [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide is CCOC(=O)C(C#N)=CC=C(C(=C=[N-])C#N)c1ccc(OC)cc1.
What is the InChIKey of [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide?
The InChIKey is NRLICRPMDIXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N3O3/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/h4-9H,3H2,1-2H3/q-1.
What are the key properties of [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide?
[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide has a molecular weight of 320.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide is sourced from PubChem (CID 4150944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).