2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

C25H25ClN4O8 — CID 3699668

About 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 3699668) has the molecular formula C25H25ClN4O8 and a molecular weight of 544.95 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
• PubChem CID: 3699668
• Molecular Formula: C25H25ClN4O8
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.14
• IUPAC Name: 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
• SMILES: Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc12
• InChI: InChI=1S/C25H25ClN4O8/c1-15-19-7-6-18(12-21(19)38-25(34)23(15)26)37-14-22(32)27-20(13-31)24(33)29-10-8-28(9-11-29)16-2-4-17(5-3-16)30(35)36/h2-7,12,20,31H,8-11,13-14H2,1H3,(H,27,32)
• InChIKey: XTOIMZOSZIJSDL-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 155.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?

The IUPAC name of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 3699668) is 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc12.

What is the InChIKey of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?

The InChIKey is XTOIMZOSZIJSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O8/c1-15-19-7-6-18(12-21(19)38-25(34)23(15)26)37-14-22(32)27-20(13-31)24(33)29-10-8-28(9-11-29)16-2-4-17(5-3-16)30(35)36/h2-7,12,20,31H,8-11,13-14H2,1H3,(H,27,32).

What are the key properties of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?

2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 544.95 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 3699668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).