6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C24H22BrN3O6 — CID 126319219

About 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126319219) has the molecular formula C24H22BrN3O6 and a molecular weight of 528.36 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• PubChem CID: 126319219
• Molecular Formula: C24H22BrN3O6
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.07
• IUPAC Name: 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• SMILES: C=CCc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H22BrN3O6/c1-3-5-17-12-16(8-11-19-21(28(31)32)23(29)27-24(30)26-19)13-20(33-4-2)22(17)34-14-15-6-9-18(25)10-7-15/h3,6-13H,1,4-5,14H2,2H3,(H2,26,27,29,30)/b11-8+
• InChIKey: BEECLKOOQDMZAQ-DHZHZOJOSA-N
• XLogP: 4.61
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126319219) is 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is C=CCc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Br)cc1.

What is the InChIKey of 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The InChIKey is BEECLKOOQDMZAQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H22BrN3O6/c1-3-5-17-12-16(8-11-19-21(28(31)32)23(29)27-24(30)26-19)13-20(33-4-2)22(17)34-14-15-6-9-18(25)10-7-15/h3,6-13H,1,4-5,14H2,2H3,(H2,26,27,29,30)/b11-8+.

What are the key properties of 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 528.36 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126319219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).