bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate

C55H44Cl2F6N2O11 — CID 137359071

IUPACbis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C(COC(=O)OCC(OC)c3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)OC)c2cc1Cl
InChIInChI=1S/C55H44Cl2F6N2O11/c1-29-49(31-7-11-33(12-8-31)73-35-15-19-37(20-16-35)75-54(58,59)60)51(39-23-41(56)45(67-3)25-43(39)64-29)47(69-5)27-71-53(66)72-28-48(70-6)52-40-24-42(57)46(68-4)26-44(40)65-30(2)50(52)32-9-13-34(14-10-32)74-36-17-21-38(22-18-36)76-55(61,62)63/h7-26,47-48H,27-28H2,1-6H3
InChIKeyNORPMCVSYIFHKK-UHFFFAOYSA-N
MW1093.85 g/mol
LogP15.67
Rot. Bonds18

About bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate

bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate (PubChem CID 137359071) has the molecular formula C55H44Cl2F6N2O11 and a molecular weight of 1093.85 g/mol. Its IUPAC name is bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate.

Molecular Properties

Compound Namebis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate
PubChem CID137359071
Molecular FormulaC55H44Cl2F6N2O11
Molecular Weight1093.85 g/mol
Exact Mass1092.22
IUPAC Namebis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C(COC(=O)OCC(OC)c3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)OC)c2cc1Cl
InChIInChI=1S/C55H44Cl2F6N2O11/c1-29-49(31-7-11-33(12-8-31)73-35-15-19-37(20-16-35)75-54(58,59)60)51(39-23-41(56)45(67-3)25-43(39)64-29)47(69-5)27-71-53(66)72-28-48(70-6)52-40-24-42(57)46(68-4)26-44(40)65-30(2)50(52)32-9-13-34(14-10-32)74-36-17-21-38(22-18-36)76-55(61,62)63/h7-26,47-48H,27-28H2,1-6H3
InChIKeyNORPMCVSYIFHKK-UHFFFAOYSA-N
XLogP15.67
TPSA135.15 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.85
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate?
The IUPAC name of bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate (CID 137359071) is bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate.
What is the SMILES notation for bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate?
The canonical SMILES for bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate is COc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C(COC(=O)OCC(OC)c3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)OC)c2cc1Cl.
What is the InChIKey of bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate?
The InChIKey is NORPMCVSYIFHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44Cl2F6N2O11/c1-29-49(31-7-11-33(12-8-31)73-35-15-19-37(20-16-35)75-54(58,59)60)51(39-23-41(56)45(67-3)25-43(39)64-29)47(69-5)27-71-53(66)72-28-48(70-6)52-40-24-42(57)46(68-4)26-44(40)65-30(2)50(52)32-9-13-34(14-10-32)74-36-17-21-38(22-18-36)76-55(61,62)63/h7-26,47-48H,27-28H2,1-6H3.
What are the key properties of bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate?
bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate has a molecular weight of 1093.85 g/mol, XLogP of 15.67, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate is sourced from PubChem (CID 137359071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).