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

C34H31ClFNO4 — CID 143673358

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

(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate (PubChem CID 143673358) has the molecular formula C34H31ClFNO4 and a molecular weight of 572.08 g/mol. Its IUPAC name is (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate.

Molecular Properties

• Compound Name: (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate
• PubChem CID: 143673358
• Molecular Formula: C34H31ClFNO4
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.19
• IUPAC Name: (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate
• SMILES: CC1=CC(C)(C)Nc2ccc(-c3ccc(OC(=O)Oc4ccc(Cl)cc4)cc3C)c(COc3cc(F)ccc3C)c21
• InChI: InChI=1S/C34H31ClFNO4/c1-20-6-9-24(36)17-31(20)39-19-29-28(14-15-30-32(29)22(3)18-34(4,5)37-30)27-13-12-26(16-21(27)2)41-33(38)40-25-10-7-23(35)8-11-25/h6-18,37H,19H2,1-5H3
• InChIKey: CIBNCSQMSCNYEI-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate?

The IUPAC name of (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate (CID 143673358) is (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate.

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

The canonical SMILES for (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate is CC1=CC(C)(C)Nc2ccc(-c3ccc(OC(=O)Oc4ccc(Cl)cc4)cc3C)c(COc3cc(F)ccc3C)c21.

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

The InChIKey is CIBNCSQMSCNYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFNO4/c1-20-6-9-24(36)17-31(20)39-19-29-28(14-15-30-32(29)22(3)18-34(4,5)37-30)27-13-12-26(16-21(27)2)41-33(38)40-25-10-7-23(35)8-11-25/h6-18,37H,19H2,1-5H3.

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

(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate has a molecular weight of 572.08 g/mol, XLogP of 9.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methylphenyl] carbonate is sourced from PubChem (CID 143673358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).