ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate

C24H20BrNO3 — CID 138970467

IUPACethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ccccc3c2Br)c2ccc(C)cc2c1=O
InChIInChI=1S/C24H20BrNO3/c1-3-29-24(28)20-14-26(21-11-8-15(2)12-19(21)23(20)27)13-17-10-9-16-6-4-5-7-18(16)22(17)25/h4-12,14H,3,13H2,1-2H3
InChIKeyWCGLAHHOMOKFSL-UHFFFAOYSA-N
MW450.33 g/mol
LogP5.45
Rot. Bonds4

About ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate

ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 138970467) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
PubChem CID138970467
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Nameethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ccccc3c2Br)c2ccc(C)cc2c1=O
InChIInChI=1S/C24H20BrNO3/c1-3-29-24(28)20-14-26(21-11-8-15(2)12-19(21)23(20)27)13-17-10-9-16-6-4-5-7-18(16)22(17)25/h4-12,14H,3,13H2,1-2H3
InChIKeyWCGLAHHOMOKFSL-UHFFFAOYSA-N
XLogP5.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
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
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
ethyl 1-[(2,5-dimethylphenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940935
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
9-[(1-bromonaphthalen-2-yl)methyl]-7-methylcarbazole-4-carboxamide
CID 174399462
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate (CID 138970467) is ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc3ccccc3c2Br)c2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is WCGLAHHOMOKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-3-29-24(28)20-14-26(21-11-8-15(2)12-19(21)23(20)27)13-17-10-9-16-6-4-5-7-18(16)22(17)25/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 450.33 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 138970467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).