11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C38H55N3O6 — CID 144535499

IUPAC11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCOc1cc(/C(C#N)=C/c2ccc3c(c2)OCO3)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N
InChIInChI=1S/C38H55N3O6/c1-36(2,40)26-38(5,37(3,4)41)35(42)45-21-15-13-11-9-7-8-10-12-14-20-44-31-19-17-29(24-33(31)43-6)30(25-39)22-28-16-18-32-34(23-28)47-27-46-32/h16-19,22-24H,7-15,20-21,26-27,40-41H2,1-6H3/b30-22+
InChIKeyVLNHRIPYBRDOJJ-JBASAIQMSA-N
MW649.87 g/mol
LogP7.79
Rot. Bonds20

About 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 144535499) has the molecular formula C38H55N3O6 and a molecular weight of 649.87 g/mol. Its IUPAC name is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Name11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
PubChem CID144535499
Molecular FormulaC38H55N3O6
Molecular Weight649.87 g/mol
Exact Mass649.41
IUPAC Name11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCOc1cc(/C(C#N)=C/c2ccc3c(c2)OCO3)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N
InChIInChI=1S/C38H55N3O6/c1-36(2,40)26-38(5,37(3,4)41)35(42)45-21-15-13-11-9-7-8-10-12-14-20-44-31-19-17-29(24-33(31)43-6)30(25-39)22-28-16-18-32-34(23-28)47-27-46-32/h16-19,22-24H,7-15,20-21,26-27,40-41H2,1-6H3/b30-22+
InChIKeyVLNHRIPYBRDOJJ-JBASAIQMSA-N
XLogP7.79
TPSA139.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate with MolForge

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Related Compounds

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
6-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-2-cyanoethenyl]-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89415547
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
11-[4-[(Z)-2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 144535523
1-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89415604
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
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The IUPAC name of 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) is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.
What is the SMILES notation for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The canonical SMILES for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is COc1cc(/C(C#N)=C/c2ccc3c(c2)OCO3)ccc1OCCCCCCCCCCCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N.
What is the InChIKey of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The InChIKey is VLNHRIPYBRDOJJ-JBASAIQMSA-N. The full InChI is InChI=1S/C38H55N3O6/c1-36(2,40)26-38(5,37(3,4)41)35(42)45-21-15-13-11-9-7-8-10-12-14-20-44-31-19-17-29(24-33(31)43-6)30(25-39)22-28-16-18-32-34(23-28)47-27-46-32/h16-19,22-24H,7-15,20-21,26-27,40-41H2,1-6H3/b30-22+.
What are the key properties of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 649.87 g/mol, XLogP of 7.79, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 144535499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).