3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C23H16BrClN2O4 — CID 4645518

About 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4645518) has the molecular formula C23H16BrClN2O4 and a molecular weight of 499.75 g/mol. Its IUPAC name is 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 4645518
• Molecular Formula: C23H16BrClN2O4
• Molecular Weight: 499.75 g/mol
• Exact Mass: 498.00
• IUPAC Name: 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H16BrClN2O4/c1-30-22-11-17(9-18(13-26)16-3-2-4-20(10-16)27(28)29)21(24)12-23(22)31-14-15-5-7-19(25)8-6-15/h2-12H,14H2,1H3
• InChIKey: KDKCXMNKWDXJIS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 4645518) is 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(Cl)cc1.

What is the InChIKey of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The InChIKey is KDKCXMNKWDXJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O4/c1-30-22-11-17(9-18(13-26)16-3-2-4-20(10-16)27(28)29)21(24)12-23(22)31-14-15-5-7-19(25)8-6-15/h2-12H,14H2,1H3.

What are the key properties of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 499.75 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).