3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid

C27H24ClNO12 — CID 146460258

About 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 146460258) has the molecular formula C27H24ClNO12 and a molecular weight of 589.94 g/mol. Its IUPAC name is 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid
• PubChem CID: 146460258
• Molecular Formula: C27H24ClNO12
• Molecular Weight: 589.94 g/mol
• Exact Mass: 589.10
• IUPAC Name: 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid
• SMILES: COCOC(=O)C(=O)Cc1cc(OCCOC2CC(C(=O)O)C2)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H24ClNO12/c1-37-13-40-27(34)22(31)9-14-10-23(39-6-5-38-16-7-15(8-16)26(32)33)18(11-20(14)29(35)36)24-12-21(30)17-3-2-4-19(28)25(17)41-24/h2-4,10-12,15-16H,5-9,13H2,1H3,(H,32,33)
• InChIKey: ULFPJZQPYBBXOK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 181.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.94
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 146460258) is 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid is COCOC(=O)C(=O)Cc1cc(OCCOC2CC(C(=O)O)C2)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1[N+](=O)[O-].

What is the InChIKey of 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The InChIKey is ULFPJZQPYBBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO12/c1-37-13-40-27(34)22(31)9-14-10-23(39-6-5-38-16-7-15(8-16)26(32)33)18(11-20(14)29(35)36)24-12-21(30)17-3-2-4-19(28)25(17)41-24/h2-4,10-12,15-16H,5-9,13H2,1H3,(H,32,33).

What are the key properties of 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid?

3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 589.94 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-[3-(methoxymethoxy)-2,3-dioxopropyl]-4-nitrophenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).