(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide

C34H37N3O2 — CID 158658674

About (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide

(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide (PubChem CID 158658674) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 158658674
• Molecular Formula: C34H37N3O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.29
• IUPAC Name: (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide
• SMILES: CN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C34H37N3O2/c1-37(2)32(38)15-8-3-4-9-22-39-30-19-16-27(17-20-30)34(28-18-21-31-29(23-28)24-35-36-31)33(26-13-10-14-26)25-11-6-5-7-12-25/h5-8,11-12,15-21,23-24,26H,3-4,9-10,13-14,22H2,1-2H3,(H,35,36)/b15-8+,34-33-
• InChIKey: ICMAMTGIQRFZFX-MBTRPFQPSA-N
• XLogP: 7.52
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide (CID 158658674) is (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide.

What is the SMILES notation for (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide?

The canonical SMILES for (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide is CN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3[nH]ncc3c2)cc1.

What is the InChIKey of (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide?

The InChIKey is ICMAMTGIQRFZFX-MBTRPFQPSA-N. The full InChI is InChI=1S/C34H37N3O2/c1-37(2)32(38)15-8-3-4-9-22-39-30-19-16-27(17-20-30)34(28-18-21-31-29(23-28)24-35-36-31)33(26-13-10-14-26)25-11-6-5-7-12-25/h5-8,11-12,15-21,23-24,26H,3-4,9-10,13-14,22H2,1-2H3,(H,35,36)/b15-8+,34-33-.

What are the key properties of (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide?

(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide has a molecular weight of 519.69 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 158658674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).