methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate

C33H25ClF3NO4 — CID 91201800

About methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate

methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate (PubChem CID 91201800) has the molecular formula C33H25ClF3NO4 and a molecular weight of 592.01 g/mol. Its IUPAC name is methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
• PubChem CID: 91201800
• Molecular Formula: C33H25ClF3NO4
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.14
• IUPAC Name: methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(COc2cccc(-c3c(Cc4ccc(Cl)cc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
• InChI: InChI=1S/C33H25ClF3NO4/c1-40-30(39)20-42-26-14-10-22(11-15-26)19-41-27-5-2-4-23(17-27)31-24(16-21-8-12-25(34)13-9-21)18-38-32-28(31)6-3-7-29(32)33(35,36)37/h2-15,17-18H,16,19-20H2,1H3
• InChIKey: PJTXUDLQYFIKSE-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate (CID 91201800) is methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate is COC(=O)COc1ccc(COc2cccc(-c3c(Cc4ccc(Cl)cc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.

What is the InChIKey of methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate?

The InChIKey is PJTXUDLQYFIKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3NO4/c1-40-30(39)20-42-26-14-10-22(11-15-26)19-41-27-5-2-4-23(17-27)31-24(16-21-8-12-25(34)13-9-21)18-38-32-28(31)6-3-7-29(32)33(35,36)37/h2-15,17-18H,16,19-20H2,1H3.

What are the key properties of methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate?

methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate has a molecular weight of 592.01 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate is sourced from PubChem (CID 91201800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).