(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C22H13Cl2FN2O3 — CID 126051790

About (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126051790) has the molecular formula C22H13Cl2FN2O3 and a molecular weight of 443.26 g/mol. Its IUPAC name is (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126051790
• Molecular Formula: C22H13Cl2FN2O3
• Molecular Weight: 443.26 g/mol
• Exact Mass: 442.03
• IUPAC Name: (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H13Cl2FN2O3/c23-20-10-15(9-17(12-26)16-3-7-19(8-4-16)27(28)29)11-21(24)22(20)30-13-14-1-5-18(25)6-2-14/h1-11H,13H2/b17-9+
• InChIKey: GMOLANZYUVADLC-RQZCQDPDSA-N
• XLogP: 6.68
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.26
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126051790) is (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is GMOLANZYUVADLC-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O3/c23-20-10-15(9-17(12-26)16-3-7-19(8-4-16)27(28)29)11-21(24)22(20)30-13-14-1-5-18(25)6-2-14/h1-11H,13H2/b17-9+.

What are the key properties of (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 443.26 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126051790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).