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

C34H33ClFNO4 — CID 67176898

IUPAC6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(OCOc2ccccc2Cl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33ClFNO4/c1-21-10-11-23(36)16-31(21)39-19-27-25(14-15-29-33(27)22(2)18-34(3,4)37-29)26-13-12-24(17-32(26)38-5)40-20-41-30-9-7-6-8-28(30)35/h6-18,37H,19-20H2,1-5H3
InChIKeyWTVKMOQGLRQMTK-UHFFFAOYSA-N
MW574.09 g/mol
LogP9.06
Rot. Bonds9

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

6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 67176898) has the molecular formula C34H33ClFNO4 and a molecular weight of 574.09 g/mol. Its IUPAC name is 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
PubChem CID67176898
Molecular FormulaC34H33ClFNO4
Molecular Weight574.09 g/mol
Exact Mass573.21
IUPAC Name6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(OCOc2ccccc2Cl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33ClFNO4/c1-21-10-11-23(36)16-31(21)39-19-27-25(14-15-29-33(27)22(2)18-34(3,4)37-29)26-13-12-24(17-32(26)38-5)40-20-41-30-9-7-6-8-28(30)35/h6-18,37H,19-20H2,1-5H3
InChIKeyWTVKMOQGLRQMTK-UHFFFAOYSA-N
XLogP9.06
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline with MolForge

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Related Compounds

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 89490620
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-propoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 69038538
5-[(5-fluoro-2-methylphenoxy)methyl]-6-(2-methoxy-4-methylperoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 121274737
5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58027042
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
CID 147668564
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 59224343
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
CID 58026832
4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
CID 143673324

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline (CID 67176898) is 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline is COc1cc(OCOc2ccccc2Cl)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The InChIKey is WTVKMOQGLRQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFNO4/c1-21-10-11-23(36)16-31(21)39-19-27-25(14-15-29-33(27)22(2)18-34(3,4)37-29)26-13-12-24(17-32(26)38-5)40-20-41-30-9-7-6-8-28(30)35/h6-18,37H,19-20H2,1-5H3.
What are the key properties of 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 574.09 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 67176898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).