(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate

C34H32ClFN2O4 — CID 58269441

About (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate

(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate (PubChem CID 58269441) has the molecular formula C34H32ClFN2O4 and a molecular weight of 587.09 g/mol. Its IUPAC name is (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate.

Molecular Properties

• Compound Name: (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
• PubChem CID: 58269441
• Molecular Formula: C34H32ClFN2O4
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.20
• IUPAC Name: (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
• SMILES: COc1cc(OC(=O)Oc2ccc(Cl)cc2)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C34H32ClFN2O4/c1-20-6-9-23(36)16-30(20)37-19-28-26(14-15-29-32(28)21(2)18-34(3,4)38-29)27-13-12-25(17-31(27)40-5)42-33(39)41-24-10-7-22(35)8-11-24/h6-18,37-38H,19H2,1-5H3
• InChIKey: VGJSRRNXTIRZSE-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?

The IUPAC name of (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate (CID 58269441) is (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate.

What is the SMILES notation for (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?

The canonical SMILES for (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate is COc1cc(OC(=O)Oc2ccc(Cl)cc2)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?

The InChIKey is VGJSRRNXTIRZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN2O4/c1-20-6-9-23(36)16-30(20)37-19-28-26(14-15-29-32(28)21(2)18-34(3,4)38-29)27-13-12-25(17-31(27)40-5)42-33(39)41-24-10-7-22(35)8-11-24/h6-18,37-38H,19H2,1-5H3.

What are the key properties of (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate?

(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate has a molecular weight of 587.09 g/mol, XLogP of 9.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate is sourced from PubChem (CID 58269441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).