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

C28H28FNO4 — CID 58027145

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)Cc1ccccc1O)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-26(32)13-18-7-5-6-8-24(18)31/h5-12,14-15,30-31H,13,16H2,1-4H3
InChIKeyZPGGOZLMTCAXOR-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.10
Rot. Bonds6

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

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate (PubChem CID 58027145) 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 2-(2-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
PubChem CID58027145
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 2-(2-hydroxyphenyl)acetate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)Cc1ccccc1O)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-26(32)13-18-7-5-6-8-24(18)31/h5-12,14-15,30-31H,13,16H2,1-4H3
InChIKeyZPGGOZLMTCAXOR-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 2-(2-hydroxyphenyl)acetate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate (CID 58027145) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)Cc1ccccc1O)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 2-(2-hydroxyphenyl)acetate?
The InChIKey is ZPGGOZLMTCAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-26(32)13-18-7-5-6-8-24(18)31/h5-12,14-15,30-31H,13,16H2,1-4H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate has a molecular weight of 461.53 g/mol, XLogP of 6.10, 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 2-(2-hydroxyphenyl)acetate is sourced from PubChem (CID 58027145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).