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

C25H23NO7 — CID 19561079

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

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19561079) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19561079
• Molecular Formula: C25H23NO7
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.15
• IUPAC Name: (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1COc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H23NO7/c1-30-23-11-8-17(7-10-22(27)18-9-12-24(31-2)25(14-18)32-3)13-19(23)16-33-21-6-4-5-20(15-21)26(28)29/h4-15H,16H2,1-3H3/b10-7+
• InChIKey: YTNKVJLOBWVPQJ-JXMROGBWSA-N
• XLogP: 5.10
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19561079) is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1COc1cccc([N+](=O)[O-])c1.

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

The InChIKey is YTNKVJLOBWVPQJ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H23NO7/c1-30-23-11-8-17(7-10-22(27)18-9-12-24(31-2)25(14-18)32-3)13-19(23)16-33-21-6-4-5-20(15-21)26(28)29/h4-15H,16H2,1-3H3/b10-7+.

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

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 449.46 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19561079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).