4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid

C26H31Cl2N3O5 — CID 57467408

About 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid

4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 57467408) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
• PubChem CID: 57467408
• Molecular Formula: C26H31Cl2N3O5
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.16
• IUPAC Name: 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C26H31Cl2N3O5/c27-20-5-3-6-21(26(20)28)30-14-12-29(13-15-30)10-1-2-16-35-19-8-9-23-22(17-19)31(24(32)18-36-23)11-4-7-25(33)34/h3,5-6,8-9,17H,1-2,4,7,10-16,18H2,(H,33,34)
• InChIKey: GBDLSEXKXHUFEB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid?

The IUPAC name of 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid (CID 57467408) is 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid.

What is the SMILES notation for 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid?

The canonical SMILES for 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid is O=C(O)CCCN1C(=O)COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid?

The InChIKey is GBDLSEXKXHUFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c27-20-5-3-6-21(26(20)28)30-14-12-29(13-15-30)10-1-2-16-35-19-8-9-23-22(17-19)31(24(32)18-36-23)11-4-7-25(33)34/h3,5-6,8-9,17H,1-2,4,7,10-16,18H2,(H,33,34).

What are the key properties of 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid?

4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 536.46 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 57467408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).