2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C42H56N2O6 — CID 139830877

IUPAC2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C42H56N2O6/c1-9-47-37-27-31(25-33(29-43)39(45)41(3,4)5)19-21-35(37)49-23-17-15-13-11-12-14-16-18-24-50-36-22-20-32(28-38(36)48-10-2)26-34(30-44)40(46)42(6,7)8/h19-22,25-28H,9-18,23-24H2,1-8H3
InChIKeyXKAPPDHYPAFPGI-UHFFFAOYSA-N
MW684.92 g/mol
LogP10.11
Rot. Bonds21

About 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 139830877) has the molecular formula C42H56N2O6 and a molecular weight of 684.92 g/mol. Its IUPAC name is 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID139830877
Molecular FormulaC42H56N2O6
Molecular Weight684.92 g/mol
Exact Mass684.41
IUPAC Name2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC
InChIInChI=1S/C42H56N2O6/c1-9-47-37-27-31(25-33(29-43)39(45)41(3,4)5)19-21-35(37)49-23-17-15-13-11-12-14-16-18-24-50-36-22-20-32(28-38(36)48-10-2)26-34(30-44)40(46)42(6,7)8/h19-22,25-28H,9-18,23-24H2,1-8H3
InChIKeyXKAPPDHYPAFPGI-UHFFFAOYSA-N
XLogP10.11
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 510.11
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-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile with MolForge

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Related Compounds

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
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-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 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) is 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CCOc1cc(C=C(C#N)C(=O)C(C)(C)C)ccc1OCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)(C)C)cc1OCC.
What is the InChIKey of 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is XKAPPDHYPAFPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O6/c1-9-47-37-27-31(25-33(29-43)39(45)41(3,4)5)19-21-35(37)49-23-17-15-13-11-12-14-16-18-24-50-36-22-20-32(28-38(36)48-10-2)26-34(30-44)40(46)42(6,7)8/h19-22,25-28H,9-18,23-24H2,1-8H3.
What are the key properties of 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 684.92 g/mol, XLogP of 10.11, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 139830877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).