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

C34H34FNO4S — CID 147668564

IUPAC5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(SOc2ccc(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c(OC)c2)cc1
InChIInChI=1S/C34H34FNO4S/c1-21-7-8-23(35)17-31(21)39-20-29-27(15-16-30-33(29)22(2)19-34(3,4)36-30)28-14-11-25(18-32(28)38-6)40-41-26-12-9-24(37-5)10-13-26/h7-19,36H,20H2,1-6H3
InChIKeyGMTYDMNKSXQLGU-UHFFFAOYSA-N
MW571.71 g/mol
LogP9.09
Rot. Bonds9

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

5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline (PubChem CID 147668564) has the molecular formula C34H34FNO4S and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
PubChem CID147668564
Molecular FormulaC34H34FNO4S
Molecular Weight571.71 g/mol
Exact Mass571.22
IUPAC Name5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(SOc2ccc(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c(OC)c2)cc1
InChIInChI=1S/C34H34FNO4S/c1-21-7-8-23(35)17-31(21)39-20-29-27(15-16-30-33(29)22(2)19-34(3,4)36-30)28-14-11-25(18-32(28)38-6)40-41-26-12-9-24(37-5)10-13-26/h7-19,36H,20H2,1-6H3
InChIKeyGMTYDMNKSXQLGU-UHFFFAOYSA-N
XLogP9.09
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', '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-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline (CID 147668564) is 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline is COc1ccc(SOc2ccc(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c(OC)c2)cc1.
What is the InChIKey of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline?
The InChIKey is GMTYDMNKSXQLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FNO4S/c1-21-7-8-23(35)17-31(21)39-20-29-27(15-16-30-33(29)22(2)19-34(3,4)36-30)28-14-11-25(18-32(28)38-6)40-41-26-12-9-24(37-5)10-13-26/h7-19,36H,20H2,1-6H3.
What are the key properties of 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline?
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline has a molecular weight of 571.71 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-4-(4-methoxyphenyl)sulfanyloxyphenyl]-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 147668564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).