2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one

C39H28Cl2F6N2O3 — CID 150638011

IUPAC2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
SMILESCc1nc2ccc(OC(F)(F)F)cc2c(-c2cccc(Cl)c2)c1C(C)C(=O)C(C)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C39H28Cl2F6N2O3/c1-19(33-21(3)48-31-13-11-27(51-38(42,43)44)17-29(31)35(33)23-7-5-9-25(40)15-23)37(50)20(2)34-22(4)49-32-14-12-28(52-39(45,46)47)18-30(32)36(34)24-8-6-10-26(41)16-24/h5-20H,1-4H3
InChIKeyIZHLKOHMGVVMHM-UHFFFAOYSA-N
MW757.56 g/mol
LogP12.31
Rot. Bonds8

About 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one

2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one (PubChem CID 150638011) has the molecular formula C39H28Cl2F6N2O3 and a molecular weight of 757.56 g/mol. Its IUPAC name is 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
PubChem CID150638011
Molecular FormulaC39H28Cl2F6N2O3
Molecular Weight757.56 g/mol
Exact Mass756.14
IUPAC Name2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
SMILESCc1nc2ccc(OC(F)(F)F)cc2c(-c2cccc(Cl)c2)c1C(C)C(=O)C(C)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1cccc(Cl)c1
InChIInChI=1S/C39H28Cl2F6N2O3/c1-19(33-21(3)48-31-13-11-27(51-38(42,43)44)17-29(31)35(33)23-7-5-9-25(40)15-23)37(50)20(2)34-22(4)49-32-14-12-28(52-39(45,46)47)18-30(32)36(34)24-8-6-10-26(41)16-24/h5-20H,1-4H3
InChIKeyIZHLKOHMGVVMHM-UHFFFAOYSA-N
XLogP12.31
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.56
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3536626
[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate
CID 174726530
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
CID 87791790
2-(3-methylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4272780
2-[2-(3-chlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3263255
4-chloro-6-(difluoromethoxy)-2-methyl-3-propan-2-ylquinoline
CID 63409240
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methylquinolin-3-yl]acetate
CID 100654815
3,4-diphenyl-6-(trifluoromethoxy)quinolin-2-amine
CID 102531409
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one (CID 150638011) is 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one is Cc1nc2ccc(OC(F)(F)F)cc2c(-c2cccc(Cl)c2)c1C(C)C(=O)C(C)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1cccc(Cl)c1.
What is the InChIKey of 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one?
The InChIKey is IZHLKOHMGVVMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28Cl2F6N2O3/c1-19(33-21(3)48-31-13-11-27(51-38(42,43)44)17-29(31)35(33)23-7-5-9-25(40)15-23)37(50)20(2)34-22(4)49-32-14-12-28(52-39(45,46)47)18-30(32)36(34)24-8-6-10-26(41)16-24/h5-20H,1-4H3.
What are the key properties of 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one?
2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one has a molecular weight of 757.56 g/mol, XLogP of 12.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one is sourced from PubChem (CID 150638011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).