ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate

C19H15BrFNO3 — CID 94674240

IUPACethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Br)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C19H15BrFNO3/c1-2-25-19(24)16-11-22(10-12-4-3-5-13(20)8-12)17-7-6-14(21)9-15(17)18(16)23/h3-9,11H,2,10H2,1H3
InChIKeyXEXPJFYYVYHACN-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.13
Rot. Bonds4

About ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 94674240) has the molecular formula C19H15BrFNO3 and a molecular weight of 404.24 g/mol. Its IUPAC name is ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID94674240
Molecular FormulaC19H15BrFNO3
Molecular Weight404.24 g/mol
Exact Mass403.02
IUPAC Nameethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Br)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C19H15BrFNO3/c1-2-25-19(24)16-11-22(10-12-4-3-5-13(20)8-12)17-7-6-14(21)9-15(17)18(16)23/h3-9,11H,2,10H2,1H3
InChIKeyXEXPJFYYVYHACN-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

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Related Compounds

ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
6-fluoro-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136066
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 94674240) is ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Br)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is XEXPJFYYVYHACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO3/c1-2-25-19(24)16-11-22(10-12-4-3-5-13(20)8-12)17-7-6-14(21)9-15(17)18(16)23/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(3-bromophenyl)methyl]-6-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-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 94674240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).