ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

C19H15BrFNO3 — CID 135072615

IUPACethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C19H15BrFNO3/c1-2-25-19(24)14-11-22(10-12-6-8-13(20)9-7-12)16-5-3-4-15(21)17(16)18(14)23/h3-9,11H,2,10H2,1H3
InChIKeyDFYBBXNAKICYRR-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.13
Rot. Bonds4

About ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 135072615) has the molecular formula C19H15BrFNO3 and a molecular weight of 404.24 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID135072615
Molecular FormulaC19H15BrFNO3
Molecular Weight404.24 g/mol
Exact Mass403.02
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C19H15BrFNO3/c1-2-25-19(24)14-11-22(10-12-6-8-13(20)9-7-12)16-5-3-4-15(21)17(16)18(14)23/h3-9,11H,2,10H2,1H3
InChIKeyDFYBBXNAKICYRR-UHFFFAOYSA-N
XLogP4.13
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-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

ethyl 1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 44623933
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
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-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
CID 58206231
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate (CID 135072615) is ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is DFYBBXNAKICYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO3/c1-2-25-19(24)14-11-22(10-12-6-8-13(20)9-7-12)16-5-3-4-15(21)17(16)18(14)23/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 404.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 135072615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).