(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C27H23BrN2O4 — CID 126375979

About (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 126375979) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126375979
• Molecular Formula: C27H23BrN2O4
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.08
• IUPAC Name: (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H23BrN2O4/c1-3-6-22-13-20(14-23(17-29)21-7-5-8-25(16-21)30(31)32)15-26(33-4-2)27(22)34-18-19-9-11-24(28)12-10-19/h3,5,7-16H,1,4,6,18H2,2H3/b23-14-
• InChIKey: HPFJYGLFQHXLFZ-UCQKPKSFSA-N
• XLogP: 7.13
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	7.13
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': 'isolated_alkene', '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 (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 126375979) is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(Br)cc1.

What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

The InChIKey is HPFJYGLFQHXLFZ-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-3-6-22-13-20(14-23(17-29)21-7-5-8-25(16-21)30(31)32)15-26(33-4-2)27(22)34-18-19-9-11-24(28)12-10-19/h3,5,7-16H,1,4,6,18H2,2H3/b23-14-.

What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 519.40 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126375979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).