(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

C23H18BrNO5 — CID 19550932

About (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19550932) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19550932
• Molecular Formula: C23H18BrNO5
• Molecular Weight: 468.30 g/mol
• Exact Mass: 467.04
• IUPAC Name: (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18BrNO5/c1-29-22-12-10-16(9-11-21(26)17-5-4-6-19(24)14-17)13-18(22)15-30-23-8-3-2-7-20(23)25(27)28/h2-14H,15H2,1H3/b11-9+
• InChIKey: OZJWOGJSZHHPIN-PKNBQFBNSA-N
• XLogP: 5.84
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.30
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19550932) is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccccc1[N+](=O)[O-].

What is the InChIKey of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is OZJWOGJSZHHPIN-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H18BrNO5/c1-29-22-12-10-16(9-11-21(26)17-5-4-6-19(24)14-17)13-18(22)15-30-23-8-3-2-7-20(23)25(27)28/h2-14H,15H2,1H3/b11-9+.

What are the key properties of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 468.30 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19550932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).