2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine

C33H41NO3 — CID 89169710

IUPAC2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine
SMILESC=Cc1ccc(COCCN(CCOCC2=CCC(C=C)C=C2)CCOCc2ccc(C=C)cc2)cc1
InChIInChI=1S/C33H41NO3/c1-4-28-7-13-31(14-8-28)25-35-22-19-34(20-23-36-26-32-15-9-29(5-2)10-16-32)21-24-37-27-33-17-11-30(6-3)12-18-33/h4-11,13-18,30H,1-3,12,19-27H2
InChIKeyGAAKZAKGLOQJEM-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.71
Rot. Bonds18

About 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine

2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine (PubChem CID 89169710) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine.

Molecular Properties

Compound Name2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine
PubChem CID89169710
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine
SMILESC=Cc1ccc(COCCN(CCOCC2=CCC(C=C)C=C2)CCOCc2ccc(C=C)cc2)cc1
InChIInChI=1S/C33H41NO3/c1-4-28-7-13-31(14-8-28)25-35-22-19-34(20-23-36-26-32-15-9-29(5-2)10-16-32)21-24-37-27-33-17-11-30(6-3)12-18-33/h4-11,13-18,30H,1-3,12,19-27H2
InChIKeyGAAKZAKGLOQJEM-UHFFFAOYSA-N
XLogP6.71
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine?
The IUPAC name of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine (CID 89169710) is 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine.
What is the SMILES notation for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine?
The canonical SMILES for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine is C=Cc1ccc(COCCN(CCOCC2=CCC(C=C)C=C2)CCOCc2ccc(C=C)cc2)cc1.
What is the InChIKey of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine?
The InChIKey is GAAKZAKGLOQJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO3/c1-4-28-7-13-31(14-8-28)25-35-22-19-34(20-23-36-26-32-15-9-29(5-2)10-16-32)21-24-37-27-33-17-11-30(6-3)12-18-33/h4-11,13-18,30H,1-3,12,19-27H2.
What are the key properties of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine?
2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine has a molecular weight of 499.70 g/mol, XLogP of 6.71, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methoxy]-N,N-bis[2-[(4-ethenylphenyl)methoxy]ethyl]ethanamine is sourced from PubChem (CID 89169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).