2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C19H20Cl3N3 — CID 143704502

About 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 143704502) has the molecular formula C19H20Cl3N3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
• PubChem CID: 143704502
• Molecular Formula: C19H20Cl3N3
• Molecular Weight: 396.75 g/mol
• Exact Mass: 395.07
• IUPAC Name: 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
• SMILES: C=C(Cl)/C=C(/CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1)C(=C)Cl
• InChI: InChI=1S/C19H20Cl3N3/c1-13(20)8-16(14(2)21)11-25(18-6-7-24(3)12-18)17-5-4-15(10-23)19(22)9-17/h4-5,8-9,18H,1-2,6-7,11-12H2,3H3/b16-8-/t18-/m0/s1
• InChIKey: MFDJCIPZJJFFQR-BHCQIWIZSA-N
• XLogP: 5.15
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?

The IUPAC name of 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 143704502) is 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?

The canonical SMILES for 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is C=C(Cl)/C=C(/CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1)C(=C)Cl.

What is the InChIKey of 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?

The InChIKey is MFDJCIPZJJFFQR-BHCQIWIZSA-N. The full InChI is InChI=1S/C19H20Cl3N3/c1-13(20)8-16(14(2)21)11-25(18-6-7-24(3)12-18)17-5-4-15(10-23)19(22)9-17/h4-5,8-9,18H,1-2,6-7,11-12H2,3H3/b16-8-/t18-/m0/s1.

What are the key properties of 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?

2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 396.75 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 143704502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).