[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate

C28H26N2O3 — CID 19923006

IUPAC[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate
SMILESCCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C28H26N2O3/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30)
InChIKeyGRWQWUNUNJQUIL-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.63
Rot. Bonds8

About [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate

[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate (PubChem CID 19923006) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate.

Molecular Properties

Compound Name[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate
PubChem CID19923006
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate
SMILESCCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C28H26N2O3/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30)
InChIKeyGRWQWUNUNJQUIL-UHFFFAOYSA-N
XLogP6.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[4-(4-methoxy-2-methylanilino)-6-methylquinolin-3-yl]butan-1-one
CID 57023800
6-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 4053129
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[4-(4-fluoro-2-methylanilino)-6-(2-hydroxyethoxy)quinolin-3-yl]butan-1-one
CID 57120742
4-(2-methylanilino)quinoline-3-carboxylate
CID 19759621
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369

Frequently Asked Questions

What is the IUPAC name of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The IUPAC name of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate (CID 19923006) is [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate.
What is the SMILES notation for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The canonical SMILES for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate is CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C.
What is the InChIKey of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The InChIKey is GRWQWUNUNJQUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30).
What are the key properties of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate has a molecular weight of 438.53 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate is sourced from PubChem (CID 19923006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).