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

C28H28FNO4 — CID 58026725

IUPAC[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3cc(F)ccc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-24-12-11-21(22-14-19(29)8-13-25(22)33-5)23(26(17)24)16-34-27(31)18-6-9-20(32-4)10-7-18/h6-15,30H,16H2,1-5H3
InChIKeyQSFKJSITRMOGRC-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.47
Rot. Bonds6

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

[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate (PubChem CID 58026725) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
PubChem CID58026725
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3cc(F)ccc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-24-12-11-21(22-14-19(29)8-13-25(22)33-5)23(26(17)24)16-34-27(31)18-6-9-20(32-4)10-7-18/h6-15,30H,16H2,1-5H3
InChIKeyQSFKJSITRMOGRC-UHFFFAOYSA-N
XLogP6.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate?
The IUPAC name of [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate (CID 58026725) is [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2c(-c3cc(F)ccc3OC)ccc3c2C(C)=CC(C)(C)N3)cc1.
What is the InChIKey of [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate?
The InChIKey is QSFKJSITRMOGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-24-12-11-21(22-14-19(29)8-13-25(22)33-5)23(26(17)24)16-34-27(31)18-6-9-20(32-4)10-7-18/h6-15,30H,16H2,1-5H3.
What are the key properties of [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate?
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate has a molecular weight of 461.53 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 58026725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).