2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

C26H27F2NO — CID 67476766

IUPAC2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(F)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H27F2NO/c1-4-25(19-5-11-22(27)12-6-19)26(20-7-13-23(28)14-8-20)21-9-15-24(16-10-21)30-18-17-29(2)3/h5-16H,4,17-18H2,1-3H3/b26-25-
InChIKeyNXMWSMWOLQSANO-QPLCGJKRSA-N
MW407.50 g/mol
LogP6.27
Rot. Bonds8

About 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 67476766) has the molecular formula C26H27F2NO and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID67476766
Molecular FormulaC26H27F2NO
Molecular Weight407.50 g/mol
Exact Mass407.21
IUPAC Name2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(F)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H27F2NO/c1-4-25(19-5-11-22(27)12-6-19)26(20-7-13-23(28)14-8-20)21-9-15-24(16-10-21)30-18-17-29(2)3/h5-16H,4,17-18H2,1-3H3/b26-25-
InChIKeyNXMWSMWOLQSANO-QPLCGJKRSA-N
XLogP6.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
5-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-fluorophenyl)-4-phenylpent-4-en-1-ol
CID 176731784
CID 123937819
CID 123937819
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride
CID 67944530
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 67476766) is 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(\c1ccc(F)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is NXMWSMWOLQSANO-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H27F2NO/c1-4-25(19-5-11-22(27)12-6-19)26(20-7-13-23(28)14-8-20)21-9-15-24(16-10-21)30-18-17-29(2)3/h5-16H,4,17-18H2,1-3H3/b26-25-.
What are the key properties of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 407.50 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 67476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).