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

C49H32Cl2F6N2O9 — CID 146564841

IUPACbis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)Oc3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)c2cc1Cl
InChIInChI=1S/C49H32Cl2F6N2O9/c1-25-43(27-5-9-29(10-6-27)63-31-13-17-33(18-14-31)67-48(52,53)54)45(35-21-37(50)41(61-3)23-39(35)58-25)65-47(60)66-46-36-22-38(51)42(62-4)24-40(36)59-26(2)44(46)28-7-11-30(12-8-28)64-32-15-19-34(20-16-32)68-49(55,56)57/h5-24H,1-4H3
InChIKeyPBILDUKMKGZHJL-UHFFFAOYSA-N
MW977.69 g/mol
LogP15.02
Rot. Bonds12

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

bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (PubChem CID 146564841) has the molecular formula C49H32Cl2F6N2O9 and a molecular weight of 977.69 g/mol. Its IUPAC name is bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.

Molecular Properties

Compound Namebis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
PubChem CID146564841
Molecular FormulaC49H32Cl2F6N2O9
Molecular Weight977.69 g/mol
Exact Mass976.14
IUPAC Namebis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)Oc3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)c2cc1Cl
InChIInChI=1S/C49H32Cl2F6N2O9/c1-25-43(27-5-9-29(10-6-27)63-31-13-17-33(18-14-31)67-48(52,53)54)45(35-21-37(50)41(61-3)23-39(35)58-25)65-47(60)66-46-36-22-38(51)42(62-4)24-40(36)59-26(2)44(46)28-7-11-30(12-8-28)64-32-15-19-34(20-16-32)68-49(55,56)57/h5-24H,1-4H3
InChIKeyPBILDUKMKGZHJL-UHFFFAOYSA-N
XLogP15.02
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.69
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The IUPAC name of bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (CID 146564841) is bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.
What is the SMILES notation for bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The canonical SMILES for bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is COc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)Oc3c(-c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)c(C)nc4cc(OC)c(Cl)cc34)c2cc1Cl.
What is the InChIKey of bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The InChIKey is PBILDUKMKGZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32Cl2F6N2O9/c1-25-43(27-5-9-29(10-6-27)63-31-13-17-33(18-14-31)67-48(52,53)54)45(35-21-37(50)41(61-3)23-39(35)58-25)65-47(60)66-46-36-22-38(51)42(62-4)24-40(36)59-26(2)44(46)28-7-11-30(12-8-28)64-32-15-19-34(20-16-32)68-49(55,56)57/h5-24H,1-4H3.
What are the key properties of bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate has a molecular weight of 977.69 g/mol, XLogP of 15.02, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is sourced from PubChem (CID 146564841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).