5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline

C26H24Cl2FNO2 — CID 58027042

IUPAC5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1cc(Cl)ccc1Cl)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H24Cl2FNO2/c1-15-13-26(2,3)30-22-10-8-18(19-7-6-17(29)12-23(19)31-4)20(25(15)22)14-32-24-11-16(27)5-9-21(24)28/h5-13,30H,14H2,1-4H3
InChIKeyVIGWGIIPOBZLDB-UHFFFAOYSA-N
MW472.39 g/mol
LogP7.99
Rot. Bonds5

About 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline

5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline (PubChem CID 58027042) has the molecular formula C26H24Cl2FNO2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
PubChem CID58027042
Molecular FormulaC26H24Cl2FNO2
Molecular Weight472.39 g/mol
Exact Mass471.12
IUPAC Name5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1cc(Cl)ccc1Cl)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H24Cl2FNO2/c1-15-13-26(2,3)30-22-10-8-18(19-7-6-17(29)12-23(19)31-4)20(25(15)22)14-32-24-11-16(27)5-9-21(24)28/h5-13,30H,14H2,1-4H3
InChIKeyVIGWGIIPOBZLDB-UHFFFAOYSA-N
XLogP7.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline (CID 58027042) is 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline is COc1cc(F)ccc1-c1ccc2c(c1COc1cc(Cl)ccc1Cl)C(C)=CC(C)(C)N2.
What is the InChIKey of 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
The InChIKey is VIGWGIIPOBZLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FNO2/c1-15-13-26(2,3)30-22-10-8-18(19-7-6-17(29)12-23(19)31-4)20(25(15)22)14-32-24-11-16(27)5-9-21(24)28/h5-13,30H,14H2,1-4H3.
What are the key properties of 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline?
5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline has a molecular weight of 472.39 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58027042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).