(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C24H23NO5 — CID 19557303

About (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19557303) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
• PubChem CID: 19557303
• Molecular Formula: C24H23NO5
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.16
• IUPAC Name: (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
• SMILES: Cc1cc(OCc2ccc(/C=C/C(=O)c3ccc(C(C)C)cc3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H23NO5/c1-16(2)18-4-6-19(7-5-18)24(26)13-11-20-8-9-22(30-20)15-29-21-10-12-23(25(27)28)17(3)14-21/h4-14,16H,15H2,1-3H3/b13-11+
• InChIKey: NMGBXMMQPSLJPT-ACCUITESSA-N
• XLogP: 6.09
• TPSA: 82.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19557303) is (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1cc(OCc2ccc(/C=C/C(=O)c3ccc(C(C)C)cc3)o2)ccc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?

The InChIKey is NMGBXMMQPSLJPT-ACCUITESSA-N. The full InChI is InChI=1S/C24H23NO5/c1-16(2)18-4-6-19(7-5-18)24(26)13-11-20-8-9-22(30-20)15-29-21-10-12-23(25(27)28)17(3)14-21/h4-14,16H,15H2,1-3H3/b13-11+.

What are the key properties of (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one?

(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 405.45 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19557303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).