[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate

C35H33NO4 — CID 58026801

IUPAC[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate
SMILESCCOc1ccccc1-c1ccc2c(c1COC(=O)c1ccccc1)C(C)=CC(C)(C)N2C(=O)c1ccccc1
InChIInChI=1S/C35H33NO4/c1-5-39-31-19-13-12-18-28(31)27-20-21-30-32(29(27)23-40-34(38)26-16-10-7-11-17-26)24(2)22-35(3,4)36(30)33(37)25-14-8-6-9-15-25/h6-22H,5,23H2,1-4H3
InChIKeyLUGMWMQMQXVFFL-UHFFFAOYSA-N
MW531.65 g/mol
LogP7.95
Rot. Bonds7

About [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate

[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate (PubChem CID 58026801) has the molecular formula C35H33NO4 and a molecular weight of 531.65 g/mol. Its IUPAC name is [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate.

Molecular Properties

Compound Name[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate
PubChem CID58026801
Molecular FormulaC35H33NO4
Molecular Weight531.65 g/mol
Exact Mass531.24
IUPAC Name[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate
SMILESCCOc1ccccc1-c1ccc2c(c1COC(=O)c1ccccc1)C(C)=CC(C)(C)N2C(=O)c1ccccc1
InChIInChI=1S/C35H33NO4/c1-5-39-31-19-13-12-18-28(31)27-20-21-30-32(29(27)23-40-34(38)26-16-10-7-11-17-26)24(2)22-35(3,4)36(30)33(37)25-14-8-6-9-15-25/h6-22H,5,23H2,1-4H3
InChIKeyLUGMWMQMQXVFFL-UHFFFAOYSA-N
XLogP7.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate
CID 58485483
[6-(2-methoxyphenyl)-1,2,2,4-tetramethylquinolin-5-yl]methyl prop-2-enoate
CID 58026791
CID 158970570
CID 158970570
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
(2-hydroxy-6-methoxyphenyl)methyl benzoate
CID 127260385
(4-ethoxyphenyl)methyl benzoate
CID 91595481
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627

Frequently Asked Questions

What is the IUPAC name of [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate?
The IUPAC name of [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate (CID 58026801) is [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate.
What is the SMILES notation for [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate?
The canonical SMILES for [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate is CCOc1ccccc1-c1ccc2c(c1COC(=O)c1ccccc1)C(C)=CC(C)(C)N2C(=O)c1ccccc1.
What is the InChIKey of [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate?
The InChIKey is LUGMWMQMQXVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO4/c1-5-39-31-19-13-12-18-28(31)27-20-21-30-32(29(27)23-40-34(38)26-16-10-7-11-17-26)24(2)22-35(3,4)36(30)33(37)25-14-8-6-9-15-25/h6-22H,5,23H2,1-4H3.
What are the key properties of [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate?
[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate has a molecular weight of 531.65 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate is sourced from PubChem (CID 58026801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).