ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate

C27H22F3NO4 — CID 67607402

IUPACethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12
InChIInChI=1S/C27H22F3NO4/c1-3-33-26(32)34-25-17(2)24(31-23-7-5-4-6-22(23)25)20-12-8-18(9-13-20)16-19-10-14-21(15-11-19)35-27(28,29)30/h4-15H,3,16H2,1-2H3
InChIKeyBTFKOSYYNDGALP-UHFFFAOYSA-N
MW481.47 g/mol
LogP7.23
Rot. Bonds6

About ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate

ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate (PubChem CID 67607402) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate
PubChem CID67607402
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Nameethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12
InChIInChI=1S/C27H22F3NO4/c1-3-33-26(32)34-25-17(2)24(31-23-7-5-4-6-22(23)25)20-12-8-18(9-13-20)16-19-10-14-21(15-11-19)35-27(28,29)30/h4-15H,3,16H2,1-2H3
InChIKeyBTFKOSYYNDGALP-UHFFFAOYSA-N
XLogP7.23
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate?
The IUPAC name of ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate (CID 67607402) is ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate.
What is the SMILES notation for ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate?
The canonical SMILES for ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate is CCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12.
What is the InChIKey of ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate?
The InChIKey is BTFKOSYYNDGALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4/c1-3-33-26(32)34-25-17(2)24(31-23-7-5-4-6-22(23)25)20-12-8-18(9-13-20)16-19-10-14-21(15-11-19)35-27(28,29)30/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate?
ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate has a molecular weight of 481.47 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate is sourced from PubChem (CID 67607402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).