(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one

C24H24N2O7 — CID 155539296

About (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one

(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one (PubChem CID 155539296) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
• PubChem CID: 155539296
• Molecular Formula: C24H24N2O7
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.16
• IUPAC Name: (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C24H24N2O7/c1-31-20-14-17(15-21(32-2)23(20)33-3)13-18-5-4-12-25(24(18)28)22(27)11-8-16-6-9-19(10-7-16)26(29)30/h6-11,13-15H,4-5,12H2,1-3H3/b11-8+,18-13+
• InChIKey: UESKZKBQOOBELD-AXXDXGDFSA-N
• XLogP: 3.87
• TPSA: 108.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	3.87
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 (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one (CID 155539296) is (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC.

What is the InChIKey of (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?

The InChIKey is UESKZKBQOOBELD-AXXDXGDFSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-31-20-14-17(15-21(32-2)23(20)33-3)13-18-5-4-12-25(24(18)28)22(27)11-8-16-6-9-19(10-7-16)26(29)30/h6-11,13-15H,4-5,12H2,1-3H3/b11-8+,18-13+.

What are the key properties of (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?

(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one has a molecular weight of 452.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 155539296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).