(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C25H27N3O5 — CID 19543628

About (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19543628) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 19543628
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1COc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H27N3O5/c1-25(2,3)19-8-10-20(11-9-19)33-16-18-14-17(7-13-23(18)32-5)6-12-22(29)24-21(28(30)31)15-27(4)26-24/h6-15H,16H2,1-5H3/b12-6+
• InChIKey: SUDFELMFGDTNJD-WUXMJOGZSA-N
• XLogP: 5.11
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.11
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)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (CID 19543628) is (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1COc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?

The InChIKey is SUDFELMFGDTNJD-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,3)19-8-10-20(11-9-19)33-16-18-14-17(7-13-23(18)32-5)6-12-22(29)24-21(28(30)31)15-27(4)26-24/h6-15H,16H2,1-5H3/b12-6+.

What are the key properties of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?

(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 449.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19543628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).