1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide

C36H30N4O8 — CID 59899931

About 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide

1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide (PubChem CID 59899931) has the molecular formula C36H30N4O8 and a molecular weight of 646.66 g/mol. Its IUPAC name is 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
• PubChem CID: 59899931
• Molecular Formula: C36H30N4O8
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.21
• IUPAC Name: 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
• SMILES: COc1ccc(N2CCC(=O)N2C(=O)Cc2cc([N+](=O)[O-])ccc2Oc2cc(C(=O)Nc3ccccc3C)c(O)c3ccccc23)cc1
• InChI: InChI=1S/C36H30N4O8/c1-22-7-3-6-10-30(22)37-36(44)29-21-32(27-8-4-5-9-28(27)35(29)43)48-31-16-13-25(40(45)46)19-23(31)20-34(42)39-33(41)17-18-38(39)24-11-14-26(47-2)15-12-24/h3-16,19,21,43H,17-18,20H2,1-2H3,(H,37,44)
• InChIKey: GSDRNTOAKUWNOX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 151.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?

The IUPAC name of 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide (CID 59899931) is 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide.

What is the SMILES notation for 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?

The canonical SMILES for 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide is COc1ccc(N2CCC(=O)N2C(=O)Cc2cc([N+](=O)[O-])ccc2Oc2cc(C(=O)Nc3ccccc3C)c(O)c3ccccc23)cc1.

What is the InChIKey of 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?

The InChIKey is GSDRNTOAKUWNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O8/c1-22-7-3-6-10-30(22)37-36(44)29-21-32(27-8-4-5-9-28(27)35(29)43)48-31-16-13-25(40(45)46)19-23(31)20-34(42)39-33(41)17-18-38(39)24-11-14-26(47-2)15-12-24/h3-16,19,21,43H,17-18,20H2,1-2H3,(H,37,44).

What are the key properties of 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?

1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide has a molecular weight of 646.66 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 59899931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).