[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate

C21H17ClF3NO3 — CID 174726530

IUPAC[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate
SMILESCC(=O)Oc1c(C(C)C)nc2ccc(Cl)cc2c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H17ClF3NO3/c1-11(2)19-20(28-12(3)27)18(16-10-14(22)7-8-17(16)26-19)13-5-4-6-15(9-13)29-21(23,24)25/h4-11H,1-3H3
InChIKeyKDIVVUWDORGTKA-UHFFFAOYSA-N
MW423.82 g/mol
LogP6.50
Rot. Bonds4

About [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate

[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate (PubChem CID 174726530) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate.

Molecular Properties

Compound Name[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate
PubChem CID174726530
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate
SMILESCC(=O)Oc1c(C(C)C)nc2ccc(Cl)cc2c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H17ClF3NO3/c1-11(2)19-20(28-12(3)27)18(16-10-14(22)7-8-17(16)26-19)13-5-4-6-15(9-13)29-21(23,24)25/h4-11H,1-3H3
InChIKeyKDIVVUWDORGTKA-UHFFFAOYSA-N
XLogP6.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis[4-(3-chlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]pentan-3-one
CID 150638011
6-chloro-2-propan-2-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylic acid
CID 71556819
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
2-(3-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3536626
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
3-fluoro-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 134631215
(6-chloro-4-phenylquinolin-3-yl) acetate
CID 174381522
[6-chloro-4-phenyl-2-(2,2,2-trifluoroethyl)quinolin-3-yl] hydrogen carbonate
CID 122684421
6-chloro-4-phenyl-2-(1,1,1-trifluoropropan-2-yloxy)quinoline-3-carboxylic acid
CID 71556622
5-chloro-2-[3-(trifluoromethoxy)phenyl]benzamide
CID 134627963
4-chloro-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118828304
2-methyl-N-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propanamide
CID 71415618

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate?
The IUPAC name of [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate (CID 174726530) is [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate.
What is the SMILES notation for [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate?
The canonical SMILES for [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate is CC(=O)Oc1c(C(C)C)nc2ccc(Cl)cc2c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate?
The InChIKey is KDIVVUWDORGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-11(2)19-20(28-12(3)27)18(16-10-14(22)7-8-17(16)26-19)13-5-4-6-15(9-13)29-21(23,24)25/h4-11H,1-3H3.
What are the key properties of [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate?
[6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate has a molecular weight of 423.82 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-propan-2-yl-4-[3-(trifluoromethoxy)phenyl]quinolin-3-yl] acetate is sourced from PubChem (CID 174726530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).