(3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate

C32H45FNO8P — CID 152701451

About (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate

(3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate (PubChem CID 152701451) has the molecular formula C32H45FNO8P and a molecular weight of 621.68 g/mol. Its IUPAC name is (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate
• PubChem CID: 152701451
• Molecular Formula: C32H45FNO8P
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.29
• IUPAC Name: (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate
• SMILES: CCCC(OP(=O)(O)OCn1cc(-c2ccc(OC)cc2OC)c(=O)c2c(F)ccc(OCC)c21)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H45FNO8P/c1-11-17-32(30(3,4)5,31(6,7)8)42-43(36,37)41-20-34-19-23(22-14-13-21(38-9)18-26(22)39-10)29(35)27-24(33)15-16-25(28(27)34)40-12-2/h13-16,18-19H,11-12,17,20H2,1-10H3,(H,36,37)
• InChIKey: ZRQZZCLPYDJKOZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 105.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate?

The IUPAC name of (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate (CID 152701451) is (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate.

What is the SMILES notation for (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate?

The canonical SMILES for (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate is CCCC(OP(=O)(O)OCn1cc(-c2ccc(OC)cc2OC)c(=O)c2c(F)ccc(OCC)c21)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate?

The InChIKey is ZRQZZCLPYDJKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FNO8P/c1-11-17-32(30(3,4)5,31(6,7)8)42-43(36,37)41-20-34-19-23(22-14-13-21(38-9)18-26(22)39-10)29(35)27-24(33)15-16-25(28(27)34)40-12-2/h13-16,18-19H,11-12,17,20H2,1-10H3,(H,36,37).

What are the key properties of (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate?

(3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate has a molecular weight of 621.68 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 152701451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).