3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

C28H32ClNO2 — CID 155806144

About 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 155806144) has the molecular formula C28H32ClNO2 and a molecular weight of 450.02 g/mol. Its IUPAC name is 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 155806144
• Molecular Formula: C28H32ClNO2
• Molecular Weight: 450.02 g/mol
• Exact Mass: 449.21
• IUPAC Name: 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: CC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCCN(C)C)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C28H32ClNO2/c1-5-27(21-9-15-25(31-4)16-10-21)28(22-7-13-24(29)14-8-22)23-11-17-26(18-12-23)32-20-6-19-30(2)3/h7-18H,5-6,19-20H2,1-4H3/b28-27+
• InChIKey: GUHQXKIKTJPSLP-BYYHNAKLSA-N
• XLogP: 7.05
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.02
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 155806144) is 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is CC/C(=C(/c1ccc(Cl)cc1)c1ccc(OCCCN(C)C)cc1)c1ccc(OC)cc1.

What is the InChIKey of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is GUHQXKIKTJPSLP-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H32ClNO2/c1-5-27(21-9-15-25(31-4)16-10-21)28(22-7-13-24(29)14-8-22)23-11-17-26(18-12-23)32-20-6-19-30(2)3/h7-18H,5-6,19-20H2,1-4H3/b28-27+.

What are the key properties of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?

3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 450.02 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 155806144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).