oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

C29H35ClN2O11 — CID 67606533

About oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 67606533) has the molecular formula C29H35ClN2O11 and a molecular weight of 623.06 g/mol. Its IUPAC name is oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

• Compound Name: oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
• PubChem CID: 67606533
• Molecular Formula: C29H35ClN2O11
• Molecular Weight: 623.06 g/mol
• Exact Mass: 622.19
• IUPAC Name: oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
• SMILES: COc1cc(C(=O)CCCN2CCC(OC(=O)c3cc(Cl)c(N)c4c3OCC4)CC2)cc(OC)c1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C27H33ClN2O7.C2H2O4/c1-33-22-13-16(14-23(34-2)26(22)35-3)21(31)5-4-9-30-10-6-17(7-11-30)37-27(32)19-15-20(28)24(29)18-8-12-36-25(18)19;3-1(4)2(5)6/h13-15,17H,4-12,29H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: ORAPIDJISNESOS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 184.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.06
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The IUPAC name of oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate (CID 67606533) is oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate.

What is the SMILES notation for oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The canonical SMILES for oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate is COc1cc(C(=O)CCCN2CCC(OC(=O)c3cc(Cl)c(N)c4c3OCC4)CC2)cc(OC)c1OC.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The InChIKey is ORAPIDJISNESOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O7.C2H2O4/c1-33-22-13-16(14-23(34-2)26(22)35-3)21(31)5-4-9-30-10-6-17(7-11-30)37-27(32)19-15-20(28)24(29)18-8-12-36-25(18)19;3-1(4)2(5)6/h13-15,17H,4-12,29H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 623.06 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;[1-[4-oxo-4-(3,4,5-trimethoxyphenyl)butyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 67606533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).