3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine

C26H28N2O4 — CID 3037195

About 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 3037195) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 3037195
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCCN(C)C)cc2)cc1
• InChI: InChI=1S/C26H28N2O4/c1-27(2)18-7-19-32-24-16-12-21(13-17-24)25(20-10-14-23(31-3)15-11-20)26(28(29)30)22-8-5-4-6-9-22/h4-6,8-17H,7,18-19H2,1-3H3/b26-25-
• InChIKey: UTWORILPVUAIGD-QPLCGJKRSA-N
• XLogP: 5.22
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 3037195) is 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine.

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

The canonical SMILES for 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OCCCN(C)C)cc2)cc1.

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

The InChIKey is UTWORILPVUAIGD-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-27(2)18-7-19-32-24-16-12-21(13-17-24)25(20-10-14-23(31-3)15-11-20)26(28(29)30)22-8-5-4-6-9-22/h4-6,8-17H,7,18-19H2,1-3H3/b26-25-.

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

3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 432.52 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3037195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).