acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate

C27H31Cl2N3O6 — CID 56597051

About acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate

acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 56597051) has the molecular formula C27H31Cl2N3O6 and a molecular weight of 564.47 g/mol. Its IUPAC name is acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate
• PubChem CID: 56597051
• Molecular Formula: C27H31Cl2N3O6
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.16
• IUPAC Name: acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate
• SMILES: CC(=O)OCOC(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C27H31Cl2N3O6/c1-19(33)37-18-38-27(35)32-24-17-21(9-7-20(24)8-10-25(32)34)36-16-3-2-11-30-12-14-31(15-13-30)23-6-4-5-22(28)26(23)29/h4-7,9,17H,2-3,8,10-16,18H2,1H3
• InChIKey: AELHAPFJWYCLKT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 88.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate?

The IUPAC name of acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 56597051) is acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate.

What is the SMILES notation for acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate?

The canonical SMILES for acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate is CC(=O)OCOC(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate?

The InChIKey is AELHAPFJWYCLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O6/c1-19(33)37-18-38-27(35)32-24-17-21(9-7-20(24)8-10-25(32)34)36-16-3-2-11-30-12-14-31(15-13-30)23-6-4-5-22(28)26(23)29/h4-7,9,17H,2-3,8,10-16,18H2,1H3.

What are the key properties of acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate?

acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 564.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 56597051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).