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

C19H13ClF3NO3 — CID 10834539

IUPACethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H13ClF3NO3/c1-2-27-19(26)13-9-24(8-10-4-3-5-11(20)6-10)17-12(18(13)25)7-14(21)15(22)16(17)23/h3-7,9H,2,8H2,1H3
InChIKeyGHVLIOWTMIGVNY-UHFFFAOYSA-N
MW395.76 g/mol
LogP4.30
Rot. Bonds4

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

ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10834539) has the molecular formula C19H13ClF3NO3 and a molecular weight of 395.76 g/mol. Its IUPAC name is ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID10834539
Molecular FormulaC19H13ClF3NO3
Molecular Weight395.76 g/mol
Exact Mass395.05
IUPAC Nameethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H13ClF3NO3/c1-2-27-19(26)13-9-24(8-10-4-3-5-11(20)6-10)17-12(18(13)25)7-14(21)15(22)16(17)23/h3-7,9H,2,8H2,1H3
InChIKeyGHVLIOWTMIGVNY-UHFFFAOYSA-N
XLogP4.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-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-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 10834539) is ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is GHVLIOWTMIGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO3/c1-2-27-19(26)13-9-24(8-10-4-3-5-11(20)6-10)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-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 395.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10834539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).