6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline

C34H33ClFNO3 — CID 58027175

IUPAC6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(OCc2cccc(Cl)c2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33ClFNO3/c1-21-9-10-25(36)16-32(21)40-20-29-27(12-13-30-33(29)22(2)18-34(3,4)37-30)28-17-26(11-14-31(28)38-5)39-19-23-7-6-8-24(35)15-23/h6-18,37H,19-20H2,1-5H3
InChIKeyKSWNBWCSGZFMBW-UHFFFAOYSA-N
MW558.09 g/mol
LogP9.23
Rot. Bonds8

About 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline

6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 58027175) has the molecular formula C34H33ClFNO3 and a molecular weight of 558.09 g/mol. Its IUPAC name is 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
PubChem CID58027175
Molecular FormulaC34H33ClFNO3
Molecular Weight558.09 g/mol
Exact Mass557.21
IUPAC Name6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(OCc2cccc(Cl)c2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H33ClFNO3/c1-21-9-10-25(36)16-32(21)40-20-29-27(12-13-30-33(29)22(2)18-34(3,4)37-30)28-17-26(11-14-31(28)38-5)39-19-23-7-6-8-24(35)15-23/h6-18,37H,19-20H2,1-5H3
InChIKeyKSWNBWCSGZFMBW-UHFFFAOYSA-N
XLogP9.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.09
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline (CID 58027175) is 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline is COc1ccc(OCc2cccc(Cl)c2)cc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
The InChIKey is KSWNBWCSGZFMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFNO3/c1-21-9-10-25(36)16-32(21)40-20-29-27(12-13-30-33(29)22(2)18-34(3,4)37-30)28-17-26(11-14-31(28)38-5)39-19-23-7-6-8-24(35)15-23/h6-18,37H,19-20H2,1-5H3.
What are the key properties of 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline?
6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 558.09 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3-chlorophenyl)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58027175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).