6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid

C28H31ClFNO5 — CID 5277143

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid (PubChem CID 5277143) has the molecular formula C28H31ClFNO5 and a molecular weight of 516.01 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
• PubChem CID: 5277143
• Molecular Formula: C28H31ClFNO5
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.19
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
• SMILES: CC(C)Oc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1
• InChI: InChI=1S/C28H31ClFNO5/c1-16(2)36-25-13-23-20(12-19(25)11-18-9-6-10-22(29)26(18)30)27(33)21(28(34)35)14-31(23)24(15-32)17-7-4-3-5-8-17/h6,9-10,12-14,16-17,24,32H,3-5,7-8,11,15H2,1-2H3,(H,34,35)/t24-/m1/s1
• InChIKey: NSEATTLLANGCAL-XMMPIXPASA-N
• XLogP: 5.98
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	5.98
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]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid (CID 5277143) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid is CC(C)Oc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?

The InChIKey is NSEATTLLANGCAL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31ClFNO5/c1-16(2)36-25-13-23-20(12-19(25)11-18-9-6-10-22(29)26(18)30)27(33)21(28(34)35)14-31(23)24(15-32)17-7-4-3-5-8-17/h6,9-10,12-14,16-17,24,32H,3-5,7-8,11,15H2,1-2H3,(H,34,35)/t24-/m1/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid has a molecular weight of 516.01 g/mol, XLogP of 5.98, 8 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]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid is sourced from PubChem (CID 5277143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).