N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C27H26Cl2N4O4 — CID 22734263

About N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 22734263) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 22734263
• Molecular Formula: C27H26Cl2N4O4
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCC2CC(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C27H26Cl2N4O4/c1-36-22-8-7-19(27(35)31-25-20(28)14-30-15-21(25)29)24-17(16-37-26(22)24)13-23(34)33-11-9-32(10-12-33)18-5-3-2-4-6-18/h2-8,14-15,17H,9-13,16H2,1H3,(H,30,31,35)
• InChIKey: PXDCSWYKCZCZDT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 22734263) is N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCC2CC(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

The InChIKey is PXDCSWYKCZCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-36-22-8-7-19(27(35)31-25-20(28)14-30-15-21(25)29)24-17(16-37-26(22)24)13-23(34)33-11-9-32(10-12-33)18-5-3-2-4-6-18/h2-8,14-15,17H,9-13,16H2,1H3,(H,30,31,35).

What are the key properties of N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide?

N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 541.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 22734263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).