2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile

C40H52N2O6 — CID 139830880

IUPAC2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1cc(C=C(C#N)C(=O)C(C)C)ccc1OCCCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)C)cc1OC
InChIInChI=1S/C40H52N2O6/c1-29(2)39(43)33(27-41)23-31-17-19-35(37(25-31)45-5)47-21-15-13-11-9-7-8-10-12-14-16-22-48-36-20-18-32(26-38(36)46-6)24-34(28-42)40(44)30(3)4/h17-20,23-26,29-30H,7-16,21-22H2,1-6H3
InChIKeyWTATVEURDGWFEQ-UHFFFAOYSA-N
MW656.86 g/mol
LogP9.33
Rot. Bonds23

About 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile

2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 139830880) has the molecular formula C40H52N2O6 and a molecular weight of 656.86 g/mol. Its IUPAC name is 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID139830880
Molecular FormulaC40H52N2O6
Molecular Weight656.86 g/mol
Exact Mass656.38
IUPAC Name2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1cc(C=C(C#N)C(=O)C(C)C)ccc1OCCCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)C)cc1OC
InChIInChI=1S/C40H52N2O6/c1-29(2)39(43)33(27-41)23-31-17-19-35(37(25-31)45-5)47-21-15-13-11-9-7-8-10-12-14-16-22-48-36-20-18-32(26-38(36)46-6)24-34(28-42)40(44)30(3)4/h17-20,23-26,29-30H,7-16,21-22H2,1-6H3
InChIKeyWTATVEURDGWFEQ-UHFFFAOYSA-N
XLogP9.33
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 59.33
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-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile with MolForge

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Related Compounds

2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850
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
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile (CID 139830880) is 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile is COc1cc(C=C(C#N)C(=O)C(C)C)ccc1OCCCCCCCCCCCCOc1ccc(C=C(C#N)C(=O)C(C)C)cc1OC.
What is the InChIKey of 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is WTATVEURDGWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O6/c1-29(2)39(43)33(27-41)23-31-17-19-35(37(25-31)45-5)47-21-15-13-11-9-7-8-10-12-14-16-22-48-36-20-18-32(26-38(36)46-6)24-34(28-42)40(44)30(3)4/h17-20,23-26,29-30H,7-16,21-22H2,1-6H3.
What are the key properties of 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile?
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 656.86 g/mol, XLogP of 9.33, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 139830880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).