2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid

C34H31F2N5O8 — CID 134370189

About 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid

2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (PubChem CID 134370189) has the molecular formula C34H31F2N5O8 and a molecular weight of 675.65 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
• PubChem CID: 134370189
• Molecular Formula: C34H31F2N5O8
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.21
• IUPAC Name: 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
• SMILES: C=c1cc2c(cc1F)=C(c1ccc(C(=O)NCC3CCN(CC(O)Cn4ccnc4[N+](=O)[O-])CC3)cc1C(=O)O)c1cc(F)c(O)cc1O2
• InChI: InChI=1S/C34H31F2N5O8/c1-18-10-29-24(12-26(18)35)31(25-13-27(36)28(43)14-30(25)49-29)22-3-2-20(11-23(22)33(45)46)32(44)38-15-19-4-7-39(8-5-19)16-21(42)17-40-9-6-37-34(40)41(47)48/h2-3,6,9-14,19,21,42-43H,1,4-5,7-8,15-17H2,(H,38,44)(H,45,46)
• InChIKey: QLNVARLNAAVCGY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 180.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?

The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (CID 134370189) is 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is C=c1cc2c(cc1F)=C(c1ccc(C(=O)NCC3CCN(CC(O)Cn4ccnc4[N+](=O)[O-])CC3)cc1C(=O)O)c1cc(F)c(O)cc1O2.

What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?

The InChIKey is QLNVARLNAAVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O8/c1-18-10-29-24(12-26(18)35)31(25-13-27(36)28(43)14-30(25)49-29)22-3-2-20(11-23(22)33(45)46)32(44)38-15-19-4-7-39(8-5-19)16-21(42)17-40-9-6-37-34(40)41(47)48/h2-3,6,9-14,19,21,42-43H,1,4-5,7-8,15-17H2,(H,38,44)(H,45,46).

What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?

2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid has a molecular weight of 675.65 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-difluoro-3-hydroxy-6-methylidenexanthen-9-yl)-5-[[1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 134370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).