2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid

C41H50N2O7 — CID 122403560

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid (PubChem CID 122403560) has the molecular formula C41H50N2O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
• PubChem CID: 122403560
• Molecular Formula: C41H50N2O7
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.36
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C41H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)42-24-25-43-40(47)29-18-21-32(35(26-29)41(48)49)39-33-22-19-30(44)27-36(33)50-37-28-31(45)20-23-34(37)39/h9-10,18-23,26-28,44H,2-8,11-17,24-25H2,1H3,(H,42,46)(H,43,47)(H,48,49)/b10-9-
• InChIKey: PSACDWHHRCKCBS-KTKRTIGZSA-N
• XLogP: 8.85
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid (CID 122403560) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid?

The InChIKey is PSACDWHHRCKCBS-KTKRTIGZSA-N. The full InChI is InChI=1S/C41H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)42-24-25-43-40(47)29-18-21-32(35(26-29)41(48)49)39-33-22-19-30(44)27-36(33)50-37-28-31(45)20-23-34(37)39/h9-10,18-23,26-28,44H,2-8,11-17,24-25H2,1H3,(H,42,46)(H,43,47)(H,48,49)/b10-9-.

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid has a molecular weight of 682.86 g/mol, XLogP of 8.85, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 122403560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).