2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid

C20H17Cl2NO3 — CID 141173311

IUPAC2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C20H17Cl2NO3/c1-11-7-16-19(17(8-11)26-10-18(24)25)12(2)15(20(22)23-16)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyZDCDKYDMGBGDCZ-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.21
Rot. Bonds5

About 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid

2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid (PubChem CID 141173311) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
PubChem CID141173311
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Cl)cc3)c(Cl)nc2c1
InChIInChI=1S/C20H17Cl2NO3/c1-11-7-16-19(17(8-11)26-10-18(24)25)12(2)15(20(22)23-16)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyZDCDKYDMGBGDCZ-UHFFFAOYSA-N
XLogP5.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate
CID 68781569
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
[5-chloro-3-[(4-chlorophenyl)methyl]-2,4-dimethylquinolin-7-yl] trifluoromethanesulfonate
CID 86631432
2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
CID 25028068
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,4,7-trimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68606451
2-[2-[(4-chlorophenyl)methyl]-5-fluoroquinazolin-8-yl]oxyacetic acid
CID 42606692
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid (CID 141173311) is 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Cl)cc3)c(Cl)nc2c1.
What is the InChIKey of 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid?
The InChIKey is ZDCDKYDMGBGDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-11-7-16-19(17(8-11)26-10-18(24)25)12(2)15(20(22)23-16)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid?
2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid has a molecular weight of 390.27 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 141173311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).