2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C26H28ClNO — CID 3036105

IUPAC2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H28ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3/b26-25-
InChIKeyHKUVASGVWSXQDV-QPLCGJKRSA-N
MW405.97 g/mol
LogP6.65
Rot. Bonds8

About 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 3036105) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID3036105
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H28ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3/b26-25-
InChIKeyHKUVASGVWSXQDV-QPLCGJKRSA-N
XLogP6.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 3036105) is 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(\c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is HKUVASGVWSXQDV-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3/b26-25-.
What are the key properties of 2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(E)-1-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 405.97 g/mol, XLogP of 6.65, 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-(4-chlorophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 3036105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).