4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C27H24N4O7 — CID 130290441

About 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 130290441) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 130290441
• Molecular Formula: C27H24N4O7
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.16
• IUPAC Name: 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• SMILES: [N-]=[N+]=NCCOCCNC(=O)CCc1cc2c(-c3ccc(C(=O)O)cc3)c3ccc(=O)cc-3oc2cc1O
• InChI: InChI=1S/C27H24N4O7/c28-31-30-10-12-37-11-9-29-25(34)8-5-18-13-21-24(15-22(18)33)38-23-14-19(32)6-7-20(23)26(21)16-1-3-17(4-2-16)27(35)36/h1-4,6-7,13-15,33H,5,8-12H2,(H,29,34)(H,35,36)
• InChIKey: ACKOAJCMRUTONH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 174.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 130290441) is 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is [N-]=[N+]=NCCOCCNC(=O)CCc1cc2c(-c3ccc(C(=O)O)cc3)c3ccc(=O)cc-3oc2cc1O.

What is the InChIKey of 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The InChIKey is ACKOAJCMRUTONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O7/c28-31-30-10-12-37-11-9-29-25(34)8-5-18-13-21-24(15-22(18)33)38-23-14-19(32)6-7-20(23)26(21)16-1-3-17(4-2-16)27(35)36/h1-4,6-7,13-15,33H,5,8-12H2,(H,29,34)(H,35,36).

What are the key properties of 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 516.51 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 130290441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).