6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid

C25H27ClFNO5 — CID 21158152

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 21158152) has the molecular formula C25H27ClFNO5 and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 21158152
• Molecular Formula: C25H27ClFNO5
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.16
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCC)cc21
• InChI: InChI=1S/C25H27ClFNO5/c1-3-5-8-17(14-29)28-13-19(25(31)32)24(30)18-11-16(22(33-4-2)12-21(18)28)10-15-7-6-9-20(26)23(15)27/h6-7,9,11-13,17,29H,3-5,8,10,14H2,1-2H3,(H,31,32)/t17-/m0/s1
• InChIKey: WBFJJDSSDVZWIR-KRWDZBQOSA-N
• XLogP: 5.21
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 21158152) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid is CCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCC)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WBFJJDSSDVZWIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClFNO5/c1-3-5-8-17(14-29)28-13-19(25(31)32)24(30)18-11-16(22(33-4-2)12-21(18)28)10-15-7-6-9-20(26)23(15)27/h6-7,9,11-13,17,29H,3-5,8,10,14H2,1-2H3,(H,31,32)/t17-/m0/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 475.94 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21158152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).