ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate

C20H16BrNO3 — CID 164676431

IUPACethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)nc2ccc(C)cc12
InChIInChI=1S/C20H16BrNO3/c1-3-25-20(24)16-11-18(19(23)13-5-7-14(21)8-6-13)22-17-9-4-12(2)10-15(16)17/h4-11H,3H2,1-2H3
InChIKeyXYOJOJPBAHYOHD-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.71
Rot. Bonds4

About ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate

ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate (PubChem CID 164676431) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate
PubChem CID164676431
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Nameethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)nc2ccc(C)cc12
InChIInChI=1S/C20H16BrNO3/c1-3-25-20(24)16-11-18(19(23)13-5-7-14(21)8-6-13)22-17-9-4-12(2)10-15(16)17/h4-11H,3H2,1-2H3
InChIKeyXYOJOJPBAHYOHD-UHFFFAOYSA-N
XLogP4.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(ethoxycarbonyl)quinoline-6-carboxylic acid
CID 71486114
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
ethyl 6-bromo-2-(furan-2-yl)quinoline-4-carboxylate
CID 1379341
diethyl 7-methylnaphthalene-1,3-dicarboxylate
CID 11323625
diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate
CID 168897753
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
(4-bromophenyl)-(5-methyl-1H-indol-3-yl)methanone
CID 63555156
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate (CID 164676431) is ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)nc2ccc(C)cc12.
What is the InChIKey of ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate?
The InChIKey is XYOJOJPBAHYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-3-25-20(24)16-11-18(19(23)13-5-7-14(21)8-6-13)22-17-9-4-12(2)10-15(16)17/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate?
ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 164676431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).