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

C29H30FNO4 — CID 58026797

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(C)c1
InChIInChI=1S/C29H30FNO4/c1-17-13-20(33-5)8-10-21(17)28(32)35-16-24-22(23-9-7-19(30)14-26(23)34-6)11-12-25-27(24)18(2)15-29(3,4)31-25/h7-15,31H,16H2,1-6H3
InChIKeyLUMQGCZBALMYBM-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.78
Rot. Bonds6

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

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate (PubChem CID 58026797) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate
PubChem CID58026797
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(C)c1
InChIInChI=1S/C29H30FNO4/c1-17-13-20(33-5)8-10-21(17)28(32)35-16-24-22(23-9-7-19(30)14-26(23)34-6)11-12-25-27(24)18(2)15-29(3,4)31-25/h7-15,31H,16H2,1-6H3
InChIKeyLUMQGCZBALMYBM-UHFFFAOYSA-N
XLogP6.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
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 4-methoxy-2-methylbenzoate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate (CID 58026797) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate is COc1ccc(C(=O)OCc2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(C)c1.
What is the InChIKey of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate?
The InChIKey is LUMQGCZBALMYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-17-13-20(33-5)8-10-21(17)28(32)35-16-24-22(23-9-7-19(30)14-26(23)34-6)11-12-25-27(24)18(2)15-29(3,4)31-25/h7-15,31H,16H2,1-6H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate has a molecular weight of 475.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 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-methoxy-2-methylbenzoate is sourced from PubChem (CID 58026797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).