methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate

C37H27F3N2O4 — CID 66913602

IUPACmethyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H27F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-21H,22-23H2,1H3
InChIKeyHAZJTSXTKNPJHN-UHFFFAOYSA-N
MW620.63 g/mol
LogP8.37
Rot. Bonds9

About methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate

methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 66913602) has the molecular formula C37H27F3N2O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID66913602
Molecular FormulaC37H27F3N2O4
Molecular Weight620.63 g/mol
Exact Mass620.19
IUPAC Namemethyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H27F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-21H,22-23H2,1H3
InChIKeyHAZJTSXTKNPJHN-UHFFFAOYSA-N
XLogP8.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 66913602) is methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate is COC(=O)c1cccn1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is HAZJTSXTKNPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-21H,22-23H2,1H3.
What are the key properties of methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate?
methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 66913602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).