4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

C30H26ClFN2O5 — CID 58794014

About 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 58794014) has the molecular formula C30H26ClFN2O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• PubChem CID: 58794014
• Molecular Formula: C30H26ClFN2O5
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.15
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• SMILES: COc1ccc(C#CC(O)(CC(C)(C)c2ccc(F)cc2Cl)C(=O)Nc2ccc3c(=O)onc(C)c3c2)cc1
• InChI: InChI=1S/C30H26ClFN2O5/c1-18-24-16-21(8-11-23(24)27(35)39-34-18)33-28(36)30(37,14-13-19-5-9-22(38-4)10-6-19)17-29(2,3)25-12-7-20(32)15-26(25)31/h5-12,15-16,37H,17H2,1-4H3,(H,33,36)
• InChIKey: QKLFIRRLWIBMRP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 58794014) is 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is COc1ccc(C#CC(O)(CC(C)(C)c2ccc(F)cc2Cl)C(=O)Nc2ccc3c(=O)onc(C)c3c2)cc1.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The InChIKey is QKLFIRRLWIBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN2O5/c1-18-24-16-21(8-11-23(24)27(35)39-34-18)33-28(36)30(37,14-13-19-5-9-22(38-4)10-6-19)17-29(2,3)25-12-7-20(32)15-26(25)31/h5-12,15-16,37H,17H2,1-4H3,(H,33,36).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide has a molecular weight of 549.00 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-2-hydroxy-2-[2-(4-methoxyphenyl)ethynyl]-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is sourced from PubChem (CID 58794014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).