ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate

C21H20BrNO3 — CID 94674276

IUPACethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2C)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrNO3/c1-4-26-21(25)18-12-23(11-15-6-5-13(2)9-14(15)3)19-8-7-16(22)10-17(19)20(18)24/h5-10,12H,4,11H2,1-3H3
InChIKeyBOYVGKNAWOCFQO-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.61
Rot. Bonds4

About ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate

ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 94674276) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID94674276
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Nameethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C)cc2C)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrNO3/c1-4-26-21(25)18-12-23(11-15-6-5-13(2)9-14(15)3)19-8-7-16(22)10-17(19)20(18)24/h5-10,12H,4,11H2,1-3H3
InChIKeyBOYVGKNAWOCFQO-UHFFFAOYSA-N
XLogP4.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 1-[(2,5-dimethylphenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940935
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
CID 167491697
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 6-bromo-1-[(1-methylimidazol-4-yl)methyl]-4-oxo-1,7-naphthyridine-3-carboxylate
CID 86665055

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate (CID 94674276) is ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(C)cc2C)c2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is BOYVGKNAWOCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-4-26-21(25)18-12-23(11-15-6-5-13(2)9-14(15)3)19-8-7-16(22)10-17(19)20(18)24/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 94674276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).