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

C53H40Cl2F6N2O5 — CID 123882305

IUPACbis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1CCOC(=O)OCCc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C53H40Cl2F6N2O5/c1-31-43(45-21-15-39(54)29-47(45)62-49(31)37-11-3-33(4-12-37)27-35-7-17-41(18-8-35)67-52(56,57)58)23-25-65-51(64)66-26-24-44-32(2)50(63-48-30-40(55)16-22-46(44)48)38-13-5-34(6-14-38)28-36-9-19-42(20-10-36)68-53(59,60)61/h3-22,29-30H,23-28H2,1-2H3
InChIKeyWLPNMSNPIHNEGB-UHFFFAOYSA-N
MW969.81 g/mol
LogP14.96
Rot. Bonds14

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

bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate (PubChem CID 123882305) has the molecular formula C53H40Cl2F6N2O5 and a molecular weight of 969.81 g/mol. Its IUPAC name is bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate
PubChem CID123882305
Molecular FormulaC53H40Cl2F6N2O5
Molecular Weight969.81 g/mol
Exact Mass968.22
IUPAC Namebis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1CCOC(=O)OCCc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C53H40Cl2F6N2O5/c1-31-43(45-21-15-39(54)29-47(45)62-49(31)37-11-3-33(4-12-37)27-35-7-17-41(18-8-35)67-52(56,57)58)23-25-65-51(64)66-26-24-44-32(2)50(63-48-30-40(55)16-22-46(44)48)38-13-5-34(6-14-38)28-36-9-19-42(20-10-36)68-53(59,60)61/h3-22,29-30H,23-28H2,1-2H3
InChIKeyWLPNMSNPIHNEGB-UHFFFAOYSA-N
XLogP14.96
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.81
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[7-Chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate
CID 67609474
3-[2,6-Bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline
CID 166436226
6-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methoxyphenyl)-4-phenylquinolin-6-yl]propan-2-yl]-2-(4-methylphenyl)-4-phenylquinoline
CID 59685794
[7-Chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate
CID 67608606
Bis[3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] carbonate
CID 88314086
Bis[3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
CID 88314213
Tris[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate
CID 88314392
3-[7-Chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid
CID 123572086
Dibenzyl [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] phosphate
CID 123849754
Bis[2-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]-2-methoxyethyl] carbonate
CID 137359071
Bis[1-[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]ethyl] carbonate
CID 141753994
Bis[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
CID 146564841

Frequently Asked Questions

What is the IUPAC name of bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate?
The IUPAC name of bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate (CID 123882305) is bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate.
What is the SMILES notation for bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate?
The canonical SMILES for bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1CCOC(=O)OCCc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate?
The InChIKey is WLPNMSNPIHNEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40Cl2F6N2O5/c1-31-43(45-21-15-39(54)29-47(45)62-49(31)37-11-3-33(4-12-37)27-35-7-17-41(18-8-35)67-52(56,57)58)23-25-65-51(64)66-26-24-44-32(2)50(63-48-30-40(55)16-22-46(44)48)38-13-5-34(6-14-38)28-36-9-19-42(20-10-36)68-53(59,60)61/h3-22,29-30H,23-28H2,1-2H3.
What are the key properties of bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate?
bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate has a molecular weight of 969.81 g/mol, XLogP of 14.96, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]ethyl] carbonate is sourced from PubChem (CID 123882305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).