N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine

C23H19ClN2O2 — CID 141480396

About N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine

N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine (PubChem CID 141480396) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine
• PubChem CID: 141480396
• Molecular Formula: C23H19ClN2O2
• Molecular Weight: 390.87 g/mol
• Exact Mass: 390.11
• IUPAC Name: N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine
• SMILES: ON=C(C=Cc1ccc(OCc2cccc(Cl)c2)cc1)C=Cc1ccccn1
• InChI: InChI=1S/C23H19ClN2O2/c24-20-5-3-4-19(16-20)17-28-23-13-8-18(9-14-23)7-10-22(26-27)12-11-21-6-1-2-15-25-21/h1-16,27H,17H2
• InChIKey: VUPVKVPCWRSVRB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.87
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine?

The IUPAC name of N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine (CID 141480396) is N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine.

What is the SMILES notation for N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine?

The canonical SMILES for N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine is ON=C(C=Cc1ccc(OCc2cccc(Cl)c2)cc1)C=Cc1ccccn1.

What is the InChIKey of N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine?

The InChIKey is VUPVKVPCWRSVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c24-20-5-3-4-19(16-20)17-28-23-13-8-18(9-14-23)7-10-22(26-27)12-11-21-6-1-2-15-25-21/h1-16,27H,17H2.

What are the key properties of N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine?

N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine has a molecular weight of 390.87 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-ylidene]hydroxylamine is sourced from PubChem (CID 141480396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).