2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine

C25H26ClNO2 — CID 171715851

IUPAC2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCN)cc1)c1ccc(OC)cc1
InChIInChI=1S/C25H26ClNO2/c1-3-24(18-6-12-22(28-2)13-7-18)25(19-4-10-21(26)11-5-19)20-8-14-23(15-9-20)29-17-16-27/h4-15H,3,16-17,27H2,1-2H3/b25-24+
InChIKeyKPZPUXBJJDQVRX-OCOZRVBESA-N
MW407.94 g/mol
LogP6.06
Rot. Bonds8

About 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine

2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine (PubChem CID 171715851) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
PubChem CID171715851
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCN)cc1)c1ccc(OC)cc1
InChIInChI=1S/C25H26ClNO2/c1-3-24(18-6-12-22(28-2)13-7-18)25(19-4-10-21(26)11-5-19)20-8-14-23(15-9-20)29-17-16-27/h4-15H,3,16-17,27H2,1-2H3/b25-24+
InChIKeyKPZPUXBJJDQVRX-OCOZRVBESA-N
XLogP6.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol
CID 123738243
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 101270633
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile
CID 145199755
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine (CID 171715851) is 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCN)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The InChIKey is KPZPUXBJJDQVRX-OCOZRVBESA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-3-24(18-6-12-22(28-2)13-7-18)25(19-4-10-21(26)11-5-19)20-8-14-23(15-9-20)29-17-16-27/h4-15H,3,16-17,27H2,1-2H3/b25-24+.
What are the key properties of 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine?
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine has a molecular weight of 407.94 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 171715851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).