4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid

C58H45FN2O12 — CID 138722738

About 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid

4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 138722738) has the molecular formula C58H45FN2O12 and a molecular weight of 981.00 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
• PubChem CID: 138722738
• Molecular Formula: C58H45FN2O12
• Molecular Weight: 981.00 g/mol
• Exact Mass: 980.30
• IUPAC Name: 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
• SMILES: CN(C)c1c(C(=O)O)cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)c(F)ccc12
• InChI: InChI=1S/C58H45FN2O12/c1-61(2)52-41-28-29-43(59)44(51(41)60-30-42(52)53(62)63)45-46(54(64)69-31-36-18-8-3-9-19-36)48(56(66)71-33-38-22-12-5-13-23-38)50(58(68)73-35-40-26-16-7-17-27-40)49(57(67)72-34-39-24-14-6-15-25-39)47(45)55(65)70-32-37-20-10-4-11-21-37/h3-30H,31-35H2,1-2H3,(H,62,63)
• InChIKey: NGOMVSBWIMQEIT-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 184.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.00
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The IUPAC name of 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid (CID 138722738) is 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The canonical SMILES for 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid is CN(C)c1c(C(=O)O)cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)c(F)ccc12.

What is the InChIKey of 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The InChIKey is NGOMVSBWIMQEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45FN2O12/c1-61(2)52-41-28-29-43(59)44(51(41)60-30-42(52)53(62)63)45-46(54(64)69-31-36-18-8-3-9-19-36)48(56(66)71-33-38-22-12-5-13-23-38)50(58(68)73-35-40-26-16-7-17-27-40)49(57(67)72-34-39-24-14-6-15-25-39)47(45)55(65)70-32-37-20-10-4-11-21-37/h3-30H,31-35H2,1-2H3,(H,62,63).

What are the key properties of 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 981.00 g/mol, XLogP of 10.59, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 138722738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).