4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide

C25H25ClF3N3O6 — CID 158312122

About 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide

4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide (PubChem CID 158312122) has the molecular formula C25H25ClF3N3O6 and a molecular weight of 555.94 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide
• PubChem CID: 158312122
• Molecular Formula: C25H25ClF3N3O6
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.14
• IUPAC Name: 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide
• SMILES: O=C(CCC1Cc2cc(Cl)ccc2O1)C(=O)NOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C25H25ClF3N3O6/c26-15-1-10-23-14(11-15)12-19(37-23)7-9-22(33)24(34)31-38-18-5-2-16(3-6-18)30-17-4-8-21(32(35)36)20(13-17)25(27,28)29/h1,4,8,10-11,13,16,18-19,30H,2-3,5-7,9,12H2,(H,31,34)
• InChIKey: XDJWZDUGJNJHTB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide?

The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide (CID 158312122) is 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide.

What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide?

The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide is O=C(CCC1Cc2cc(Cl)ccc2O1)C(=O)NOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide?

The InChIKey is XDJWZDUGJNJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O6/c26-15-1-10-23-14(11-15)12-19(37-23)7-9-22(33)24(34)31-38-18-5-2-16(3-6-18)30-17-4-8-21(32(35)36)20(13-17)25(27,28)29/h1,4,8,10-11,13,16,18-19,30H,2-3,5-7,9,12H2,(H,31,34).

What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide?

4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide has a molecular weight of 555.94 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-oxobutanamide is sourced from PubChem (CID 158312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).