methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate

C43H34F3NO6 — CID 66913791

IUPACmethyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate
SMILESCOC(=O)Cc1ccc(CC(C(=O)OC)c2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)cc1
InChIInChI=1S/C43H34F3NO6/c1-51-38(48)23-28-16-14-27(15-17-28)22-35(42(50)52-2)30-20-18-29(19-21-30)26-53-33-11-6-10-32(24-33)39-34-12-7-13-37(43(44,45)46)40(34)47-25-36(39)41(49)31-8-4-3-5-9-31/h3-21,24-25,35H,22-23,26H2,1-2H3
InChIKeyQKHQXHIHFRWMKH-UHFFFAOYSA-N
MW717.74 g/mol
LogP8.95
Rot. Bonds12

About methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate

methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate (PubChem CID 66913791) has the molecular formula C43H34F3NO6 and a molecular weight of 717.74 g/mol. Its IUPAC name is methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate
PubChem CID66913791
Molecular FormulaC43H34F3NO6
Molecular Weight717.74 g/mol
Exact Mass717.23
IUPAC Namemethyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate
SMILESCOC(=O)Cc1ccc(CC(C(=O)OC)c2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)cc1
InChIInChI=1S/C43H34F3NO6/c1-51-38(48)23-28-16-14-27(15-17-28)22-35(42(50)52-2)30-20-18-29(19-21-30)26-53-33-11-6-10-32(24-33)39-34-12-7-13-37(43(44,45)46)40(34)47-25-36(39)41(49)31-8-4-3-5-9-31/h3-21,24-25,35H,22-23,26H2,1-2H3
InChIKeyQKHQXHIHFRWMKH-UHFFFAOYSA-N
XLogP8.95
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.74
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate (CID 66913791) is methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate is COC(=O)Cc1ccc(CC(C(=O)OC)c2ccc(COc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The InChIKey is QKHQXHIHFRWMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F3NO6/c1-51-38(48)23-28-16-14-27(15-17-28)22-35(42(50)52-2)30-20-18-29(19-21-30)26-53-33-11-6-10-32(24-33)39-34-12-7-13-37(43(44,45)46)40(34)47-25-36(39)41(49)31-8-4-3-5-9-31/h3-21,24-25,35H,22-23,26H2,1-2H3.
What are the key properties of methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate?
methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate has a molecular weight of 717.74 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-3-[4-(2-methoxy-2-oxoethyl)phenyl]propanoate is sourced from PubChem (CID 66913791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).