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

C27H22N2O5 — CID 19559201

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

(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559201) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559201
• Molecular Formula: C27H22N2O5
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.15
• IUPAC Name: (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H22N2O5/c1-33-26-14-12-20(17-22(26)19-34-27-10-3-2-9-24(27)29(31)32)11-13-25(30)21-7-6-8-23(18-21)28-15-4-5-16-28/h2-18H,19H2,1H3/b13-11+
• InChIKey: TUROKQAJLDRVOK-ACCUITESSA-N
• XLogP: 5.87
• TPSA: 83.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559201) is (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1ccccc1[N+](=O)[O-].

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

The InChIKey is TUROKQAJLDRVOK-ACCUITESSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-33-26-14-12-20(17-22(26)19-34-27-10-3-2-9-24(27)29(31)32)11-13-25(30)21-7-6-8-23(18-21)28-15-4-5-16-28/h2-18H,19H2,1H3/b13-11+.

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

(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 454.48 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).