2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine

C30H46N2O2 — CID 5474589

IUPAC2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine
SMILESCC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C30H46N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20H,7-12,21-24H2,1-6H3/b30-29+
InChIKeyLDSOWTPRMHWTOP-QVIHXGFCSA-N
MW466.71 g/mol
LogP6.86
Rot. Bonds16

About 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine

2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine (PubChem CID 5474589) has the molecular formula C30H46N2O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine
PubChem CID5474589
Molecular FormulaC30H46N2O2
Molecular Weight466.71 g/mol
Exact Mass466.36
IUPAC Name2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine
SMILESCC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C30H46N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20H,7-12,21-24H2,1-6H3/b30-29+
InChIKeyLDSOWTPRMHWTOP-QVIHXGFCSA-N
XLogP6.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine (CID 5474589) is 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine is CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1.
What is the InChIKey of 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine?
The InChIKey is LDSOWTPRMHWTOP-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H46N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20H,7-12,21-24H2,1-6H3/b30-29+.
What are the key properties of 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine?
2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine has a molecular weight of 466.71 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[4-[2-(diethylamino)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 5474589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).