2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid

C25H16Cl3F3N2O3 — CID 175547994

IUPAC2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)ccc2C(=O)O)c2ccc(Cl)nc12
InChIInChI=1S/C25H16Cl3F3N2O3/c1-36-21-6-4-13(14-5-7-22(28)33-23(14)21)17(9-18-19(26)10-32-11-20(18)27)16-8-12(25(29,30)31)2-3-15(16)24(34)35/h2-8,10-11,17H,9H2,1H3,(H,34,35)
InChIKeyXDOPBYVUKBQUBN-UHFFFAOYSA-N
MW555.77 g/mol
LogP7.69
Rot. Bonds6

About 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid

2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 175547994) has the molecular formula C25H16Cl3F3N2O3 and a molecular weight of 555.77 g/mol. Its IUPAC name is 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid
PubChem CID175547994
Molecular FormulaC25H16Cl3F3N2O3
Molecular Weight555.77 g/mol
Exact Mass554.02
IUPAC Name2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)ccc2C(=O)O)c2ccc(Cl)nc12
InChIInChI=1S/C25H16Cl3F3N2O3/c1-36-21-6-4-13(14-5-7-22(28)33-23(14)21)17(9-18-19(26)10-32-11-20(18)27)16-8-12(25(29,30)31)2-3-15(16)24(34)35/h2-8,10-11,17H,9H2,1H3,(H,34,35)
InChIKeyXDOPBYVUKBQUBN-UHFFFAOYSA-N
XLogP7.69
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid
CID 161466771
2-chloro-7-methoxyquinoline-6-carboxylic acid;methanamine
CID 174967264
2-(3,5-dichloro-4-pyridinyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 24829338
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
methyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxypyridine-2-carboxylate
CID 142574536
6-chloro-2-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 103292726
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
6-chloro-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 63376513
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid (CID 175547994) is 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid is COc1ccc(C(Cc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)ccc2C(=O)O)c2ccc(Cl)nc12.
What is the InChIKey of 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is XDOPBYVUKBQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3F3N2O3/c1-36-21-6-4-13(14-5-7-22(28)33-23(14)21)17(9-18-19(26)10-32-11-20(18)27)16-8-12(25(29,30)31)2-3-15(16)24(34)35/h2-8,10-11,17H,9H2,1H3,(H,34,35).
What are the key properties of 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid?
2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 555.77 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175547994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).