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

C34H34FNO4 — CID 89490620

IUPAC5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(OOc2ccccc2C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H34FNO4/c1-21-9-7-8-10-30(21)40-39-25-13-14-27(32(18-25)37-6)26-15-16-29-33(23(3)19-34(4,5)36-29)28(26)20-38-31-17-24(35)12-11-22(31)2/h7-19,36H,20H2,1-6H3
InChIKeyIRXUWUZPELMSHU-UHFFFAOYSA-N
MW539.65 g/mol
LogP8.68
Rot. Bonds8

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

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 89490620) has the molecular formula C34H34FNO4 and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
PubChem CID89490620
Molecular FormulaC34H34FNO4
Molecular Weight539.65 g/mol
Exact Mass539.25
IUPAC Name5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1cc(OOc2ccccc2C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C34H34FNO4/c1-21-9-7-8-10-30(21)40-39-25-13-14-27(32(18-25)37-6)26-15-16-29-33(23(3)19-34(4,5)36-29)28(26)20-38-31-17-24(35)12-11-22(31)2/h7-19,36H,20H2,1-6H3
InChIKeyIRXUWUZPELMSHU-UHFFFAOYSA-N
XLogP8.68
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline (CID 89490620) is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline is COc1cc(OOc2ccccc2C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The InChIKey is IRXUWUZPELMSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FNO4/c1-21-9-7-8-10-30(21)40-39-25-13-14-27(32(18-25)37-6)26-15-16-29-33(23(3)19-34(4,5)36-29)28(26)20-38-31-17-24(35)12-11-22(31)2/h7-19,36H,20H2,1-6H3.
What are the key properties of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline?
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 539.65 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(2-methylphenyl)peroxyphenyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 89490620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).