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

C32H23ClF3NO3 — CID 66913914

IUPACmethyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(-c3c(Cc4ccc(Cl)cc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H23ClF3NO3/c1-39-31(38)22-12-8-21(9-13-22)19-40-26-5-2-4-23(17-26)29-24(16-20-10-14-25(33)15-11-20)18-37-30-27(29)6-3-7-28(30)32(34,35)36/h2-15,17-18H,16,19H2,1H3
InChIKeyKLWVCJAXTISZGH-UHFFFAOYSA-N
MW561.99 g/mol
LogP8.53
Rot. Bonds7

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

methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate (PubChem CID 66913914) has the molecular formula C32H23ClF3NO3 and a molecular weight of 561.99 g/mol. Its IUPAC name is methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate
PubChem CID66913914
Molecular FormulaC32H23ClF3NO3
Molecular Weight561.99 g/mol
Exact Mass561.13
IUPAC Namemethyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(-c3c(Cc4ccc(Cl)cc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H23ClF3NO3/c1-39-31(38)22-12-8-21(9-13-22)19-40-26-5-2-4-23(17-26)29-24(16-20-10-14-25(33)15-11-20)18-37-30-27(29)6-3-7-28(30)32(34,35)36/h2-15,17-18H,16,19H2,1H3
InChIKeyKLWVCJAXTISZGH-UHFFFAOYSA-N
XLogP8.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate (CID 66913914) is methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(-c3c(Cc4ccc(Cl)cc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate?
The InChIKey is KLWVCJAXTISZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF3NO3/c1-39-31(38)22-12-8-21(9-13-22)19-40-26-5-2-4-23(17-26)29-24(16-20-10-14-25(33)15-11-20)18-37-30-27(29)6-3-7-28(30)32(34,35)36/h2-15,17-18H,16,19H2,1H3.
What are the key properties of methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate?
methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate has a molecular weight of 561.99 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 66913914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).