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

C28H28FNO4 — CID 58026741

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(CO)cc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-14-28(2,3)30-24-12-11-21(22-10-9-20(29)13-25(22)33-4)23(26(17)24)16-34-27(32)19-7-5-18(15-31)6-8-19/h5-14,30-31H,15-16H2,1-4H3
InChIKeyAMSPZVNYKMCWLH-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.96
Rot. Bonds6

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

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate (PubChem CID 58026741) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
PubChem CID58026741
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(CO)cc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-14-28(2,3)30-24-12-11-21(22-10-9-20(29)13-25(22)33-4)23(26(17)24)16-34-27(32)19-7-5-18(15-31)6-8-19/h5-14,30-31H,15-16H2,1-4H3
InChIKeyAMSPZVNYKMCWLH-UHFFFAOYSA-N
XLogP5.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate with MolForge

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Related Compounds

[4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]methanol
CID 58027045
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 25015622
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
CID 58026769
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
CID 58027145
5-[(3,5-difluorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026764
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
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
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] 5-bromofuran-2-carboxylate
CID 25010426

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate (CID 58026741) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(CO)cc1)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 4-(hydroxymethyl)benzoate?
The InChIKey is AMSPZVNYKMCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17-14-28(2,3)30-24-12-11-21(22-10-9-20(29)13-25(22)33-4)23(26(17)24)16-34-27(32)19-7-5-18(15-31)6-8-19/h5-14,30-31H,15-16H2,1-4H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate has a molecular weight of 461.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 58026741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).