ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

C27H24FNO4 — CID 71460676

IUPACethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3c(C)cccc3C)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIInChI=1S/C27H24FNO4/c1-5-33-27(31)24-25(29-21-14-22(32-4)20(28)13-19(21)26(24)30)18-11-7-10-17(12-18)23-15(2)8-6-9-16(23)3/h6-14H,5H2,1-4H3,(H,29,30)
InChIKeyBIRMMLBQYQNQEH-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.80
Rot. Bonds5

About ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 71460676) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID71460676
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3c(C)cccc3C)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIInChI=1S/C27H24FNO4/c1-5-33-27(31)24-25(29-21-14-22(32-4)20(28)13-19(21)26(24)30)18-11-7-10-17(12-18)23-15(2)8-6-9-16(23)3/h6-14H,5H2,1-4H3,(H,29,30)
InChIKeyBIRMMLBQYQNQEH-UHFFFAOYSA-N
XLogP5.80
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-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 6-fluoro-2-(3-fluoro-5-methoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71455209
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 69096990
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 2-(2-chlorophenyl)-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 22480990
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 4-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydropyrido[3,2-b]indole-3-carboxylate
CID 118140270
6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one
CID 175972232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 71460676) is ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(-c3c(C)cccc3C)c2)[nH]c2cc(OC)c(F)cc2c1=O.
What is the InChIKey of ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is BIRMMLBQYQNQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-5-33-27(31)24-25(29-21-14-22(32-4)20(28)13-19(21)26(24)30)18-11-7-10-17(12-18)23-15(2)8-6-9-16(23)3/h6-14H,5H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71460676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).