ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

C19H13BrF3NO3 — CID 10765548

IUPACethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H13BrF3NO3/c1-2-27-19(26)13-9-24(8-10-3-5-11(20)6-4-10)17-12(18(13)25)7-14(21)15(22)16(17)23/h3-7,9H,2,8H2,1H3
InChIKeySOZLRYQHZYLTAJ-UHFFFAOYSA-N
MW440.22 g/mol
LogP4.41
Rot. Bonds4

About ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10765548) has the molecular formula C19H13BrF3NO3 and a molecular weight of 440.22 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID10765548
Molecular FormulaC19H13BrF3NO3
Molecular Weight440.22 g/mol
Exact Mass439.00
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Br)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H13BrF3NO3/c1-2-27-19(26)13-9-24(8-10-3-5-11(20)6-4-10)17-12(18(13)25)7-14(21)15(22)16(17)23/h3-7,9H,2,8H2,1H3
InChIKeySOZLRYQHZYLTAJ-UHFFFAOYSA-N
XLogP4.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
CID 58206231
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 10765548) is ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(Br)cc2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is SOZLRYQHZYLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO3/c1-2-27-19(26)13-9-24(8-10-3-5-11(20)6-4-10)17-12(18(13)25)7-14(21)15(22)16(17)23/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 440.22 g/mol, XLogP of 4.41, 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]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10765548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).