ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid

C32H35FN2O4 — CID 142372728

About ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid

ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 142372728) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
• PubChem CID: 142372728
• Molecular Formula: C32H35FN2O4
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.26
• IUPAC Name: ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
• SMILES: CC.CCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(-c5ccccc5)cc4)c3c2OC)C1
• InChI: InChI=1S/C30H29FN2O4.C2H6/c1-3-19-13-14-32(16-19)27-25(31)15-23-26(29(27)37-2)33(18-24(28(23)34)30(35)36)17-20-9-11-22(12-10-20)21-7-5-4-6-8-21;1-2/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3,(H,35,36);1-2H3
• InChIKey: JMDRZTLIUYEVIP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The IUPAC name of ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (CID 142372728) is ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.

What is the SMILES notation for ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The canonical SMILES for ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is CC.CCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(-c5ccccc5)cc4)c3c2OC)C1.

What is the InChIKey of ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

The InChIKey is JMDRZTLIUYEVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4.C2H6/c1-3-19-13-14-32(16-19)27-25(31)15-23-26(29(27)37-2)33(18-24(28(23)34)30(35)36)17-20-9-11-22(12-10-20)21-7-5-4-6-8-21;1-2/h4-12,15,18-19H,3,13-14,16-17H2,1-2H3,(H,35,36);1-2H3.

What are the key properties of ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?

ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 530.64 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 142372728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).