1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid

C26H25F2N3O7 — CID 71454017

About 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71454017) has the molecular formula C26H25F2N3O7 and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 71454017
• Molecular Formula: C26H25F2N3O7
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.17
• IUPAC Name: 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(=O)C3CCC(COc4ccc([N+](=O)[O-])cc4)CC3)c(F)c21
• InChI: InChI=1S/C26H25F2N3O7/c1-2-30-12-19(26(34)35)24(32)18-11-20(27)22(21(28)23(18)30)29-25(33)15-5-3-14(4-6-15)13-38-17-9-7-16(8-10-17)31(36)37/h7-12,14-15H,2-6,13H2,1H3,(H,29,33)(H,34,35)
• InChIKey: JAIUTGUZLLRXAA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 140.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid (CID 71454017) is 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(=O)C3CCC(COc4ccc([N+](=O)[O-])cc4)CC3)c(F)c21.

What is the InChIKey of 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JAIUTGUZLLRXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O7/c1-2-30-12-19(26(34)35)24(32)18-11-20(27)22(21(28)23(18)30)29-25(33)15-5-3-14(4-6-15)13-38-17-9-7-16(8-10-17)31(36)37/h7-12,14-15H,2-6,13H2,1H3,(H,29,33)(H,34,35).

What are the key properties of 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 529.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71454017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).