[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate

C27H32FNO3 — CID 58027121

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)C1CCCCC1)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H32FNO3/c1-17-15-27(2,3)29-23-13-12-20(21-11-10-19(28)14-24(21)31-4)22(25(17)23)16-32-26(30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3
InChIKeyANITWFWXTSLIDJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.73
Rot. Bonds5

About [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate (PubChem CID 58027121) has the molecular formula C27H32FNO3 and a molecular weight of 437.56 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate
PubChem CID58027121
Molecular FormulaC27H32FNO3
Molecular Weight437.56 g/mol
Exact Mass437.24
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)C1CCCCC1)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H32FNO3/c1-17-15-27(2,3)29-23-13-12-20(21-11-10-19(28)14-24(21)31-4)22(25(17)23)16-32-26(30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3
InChIKeyANITWFWXTSLIDJ-UHFFFAOYSA-N
XLogP6.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate (CID 58027121) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)C1CCCCC1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate?
The InChIKey is ANITWFWXTSLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO3/c1-17-15-27(2,3)29-23-13-12-20(21-11-10-19(28)14-24(21)31-4)22(25(17)23)16-32-26(30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate has a molecular weight of 437.56 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 58027121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).