methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C33H36N2O5 — CID 25156649

About methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 25156649) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 25156649
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3ccc(C(C)(C)C)cc3)C2)c1
• InChI: InChI=1S/C33H36N2O5/c1-22(36)35-31(23-14-16-26(17-15-23)33(2,3)4)19-30(34-35)24-11-9-12-27(18-24)40-20-25-10-7-8-13-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+
• InChIKey: POIBDXQSIXIAFA-XHLNEMQHSA-N
• XLogP: 6.42
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 25156649) is methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C2=NN(C(C)=O)C(c3ccc(C(C)(C)C)cc3)C2)c1.

What is the InChIKey of methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is POIBDXQSIXIAFA-XHLNEMQHSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-22(36)35-31(23-14-16-26(17-15-23)33(2,3)4)19-30(34-35)24-11-9-12-27(18-24)40-20-25-10-7-8-13-28(25)29(21-38-5)32(37)39-6/h7-18,21,31H,19-20H2,1-6H3/b29-21+.

What are the key properties of methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 540.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[3-[2-acetyl-3-(4-tert-butylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 25156649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).