2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C41H54N2O6 — CID 139830816

IUPAC2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C41H54N2O6/c1-9-46-36-26-30(24-32(28-42)38(44)40(3,4)5)18-20-34(36)48-22-16-14-12-11-13-15-17-23-49-35-21-19-31(27-37(35)47-10-2)25-33(29-43)39(45)41(6,7)8/h18-21,24-27H,9-17,22-23H2,1-8H3
InChIKeyLMFSTOCISANVOH-UHFFFAOYSA-N
MW670.89 g/mol
LogP9.72
Rot. Bonds20

About 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 139830816) has the molecular formula C41H54N2O6 and a molecular weight of 670.89 g/mol. Its IUPAC name is 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID139830816
Molecular FormulaC41H54N2O6
Molecular Weight670.89 g/mol
Exact Mass670.40
IUPAC Name2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C41H54N2O6/c1-9-46-36-26-30(24-32(28-42)38(44)40(3,4)5)18-20-34(36)48-22-16-14-12-11-13-15-17-23-49-35-21-19-31(27-37(35)47-10-2)25-33(29-43)39(45)41(6,7)8/h18-21,24-27H,9-17,22-23H2,1-8H3
InChIKeyLMFSTOCISANVOH-UHFFFAOYSA-N
XLogP9.72
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile 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-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830877
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 139830816) is 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC.
What is the InChIKey of 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is LMFSTOCISANVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O6/c1-9-46-36-26-30(24-32(28-42)38(44)40(3,4)5)18-20-34(36)48-22-16-14-12-11-13-15-17-23-49-35-21-19-31(27-37(35)47-10-2)25-33(29-43)39(45)41(6,7)8/h18-21,24-27H,9-17,22-23H2,1-8H3.
What are the key properties of 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 670.89 g/mol, XLogP of 9.72, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 139830816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).