(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C28H24N2O5 — CID 19559370

About (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559370) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559370
• Molecular Formula: C28H24N2O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.17
• IUPAC Name: (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24N2O5/c1-20-8-11-25(30(32)33)28(16-20)35-19-23-17-21(10-13-27(23)34-2)9-12-26(31)22-6-5-7-24(18-22)29-14-3-4-15-29/h3-18H,19H2,1-2H3/b12-9+
• InChIKey: KHGJFUAXXXRMOE-FMIVXFBMSA-N
• XLogP: 6.18
• TPSA: 83.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	6.18
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-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559370) is (E)-3-[4-methoxy-3-[(5-methyl-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-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1cc(C)ccc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is KHGJFUAXXXRMOE-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-20-8-11-25(30(32)33)28(16-20)35-19-23-17-21(10-13-27(23)34-2)9-12-26(31)22-6-5-7-24(18-22)29-14-3-4-15-29/h3-18H,19H2,1-2H3/b12-9+.

What are the key properties of (E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 468.51 g/mol, XLogP of 6.18, 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-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).