2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid

C23H21ClF3NO3 — CID 174685065

IUPAC2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3NO3/c1-3-4-11-31-21(22(29)30)19-13(2)12-17-16(9-10-18(28-17)23(25,26)27)20(19)14-5-7-15(24)8-6-14/h5-10,12,21H,3-4,11H2,1-2H3,(H,29,30)
InChIKeyIICUPWDMRVMDSF-UHFFFAOYSA-N
MW451.87 g/mol
LogP6.82
Rot. Bonds7

About 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid

2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid (PubChem CID 174685065) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid
PubChem CID174685065
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3NO3/c1-3-4-11-31-21(22(29)30)19-13(2)12-17-16(9-10-18(28-17)23(25,26)27)20(19)14-5-7-15(24)8-6-14/h5-10,12,21H,3-4,11H2,1-2H3,(H,29,30)
InChIKeyIICUPWDMRVMDSF-UHFFFAOYSA-N
XLogP6.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 44199170
CID 44199170
CID 49770127
CID 49770127
CID 49770455
CID 49770455
CID 49770008
CID 49770008
CID 49804783
CID 49804783
CID 69673878
CID 69673878
CID 1635339
CID 1635339
CID 1980705
CID 1980705
CID 24799204
CID 24799204
CID 44199043
CID 44199043
CID 44199044
CID 44199044
CID 44199045
CID 44199045

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid (CID 174685065) is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)cc2nc(C(F)(F)F)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid?
The InChIKey is IICUPWDMRVMDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-3-4-11-31-21(22(29)30)19-13(2)12-17-16(9-10-18(28-17)23(25,26)27)20(19)14-5-7-15(24)8-6-14/h5-10,12,21H,3-4,11H2,1-2H3,(H,29,30).
What are the key properties of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid?
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid has a molecular weight of 451.87 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)quinolin-6-yl]acetic acid is sourced from PubChem (CID 174685065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).