11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C41H61NO7 — CID 144535523

IUPAC11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCOc1cc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C41H61NO7/c1-30(2)41(6,29-40(3,4)5)39(43)49-23-19-17-15-13-11-12-14-16-18-22-48-34-21-20-31(25-35(34)44-7)24-33(28-42)32-26-36(45-8)38(47-10)37(27-32)46-9/h20-21,24-27,30H,11-19,22-23,29H2,1-10H3/b33-24+
InChIKeyCJQDIRUJRWAULT-IWBSIUBASA-N
MW679.94 g/mol
LogP10.32
Rot. Bonds22

About 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 144535523) has the molecular formula C41H61NO7 and a molecular weight of 679.94 g/mol. Its IUPAC name is 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID144535523
Molecular FormulaC41H61NO7
Molecular Weight679.94 g/mol
Exact Mass679.44
IUPAC Name11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCOc1cc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C41H61NO7/c1-30(2)41(6,29-40(3,4)5)39(43)49-23-19-17-15-13-11-12-14-16-18-22-48-34-21-20-31(25-35(34)44-7)24-33(28-42)32-26-36(45-8)38(47-10)37(27-32)46-9/h20-21,24-27,30H,11-19,22-23,29H2,1-10H3/b33-24+
InChIKeyCJQDIRUJRWAULT-IWBSIUBASA-N
XLogP10.32
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.94
LogP ≤ 510.32
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': 'stilbene', 'substructure': 'N/A'}

Analyze 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
CID 144535462
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 144535499
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-amino-4-methylpentanamide
CID 67567315
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)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
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-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 144535523) is 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is COc1cc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)C.
What is the InChIKey of 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is CJQDIRUJRWAULT-IWBSIUBASA-N. The full InChI is InChI=1S/C41H61NO7/c1-30(2)41(6,29-40(3,4)5)39(43)49-23-19-17-15-13-11-12-14-16-18-22-48-34-21-20-31(25-35(34)44-7)24-33(28-42)32-26-36(45-8)38(47-10)37(27-32)46-9/h20-21,24-27,30H,11-19,22-23,29H2,1-10H3/b33-24+.
What are the key properties of 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 679.94 g/mol, XLogP of 10.32, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 144535523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).