ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate

C20H16F4N2O2 — CID 156881974

IUPACethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1N(C)C
InChIInChI=1S/C20H16F4N2O2/c1-4-28-20(27)13-9-25-18-11(19(13)26(2)3)5-6-14(22)16(18)12-7-10(21)8-15(23)17(12)24/h5-9H,4H2,1-3H3
InChIKeyABPMQYUTJZMQQW-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.70
Rot. Bonds4

About ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate

ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate (PubChem CID 156881974) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
PubChem CID156881974
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Nameethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1N(C)C
InChIInChI=1S/C20H16F4N2O2/c1-4-28-20(27)13-9-25-18-11(19(13)26(2)3)5-6-14(22)16(18)12-7-10(21)8-15(23)17(12)24/h5-9H,4H2,1-3H3
InChIKeyABPMQYUTJZMQQW-UHFFFAOYSA-N
XLogP4.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-(2,3-dichlorophenyl)-4-(dimethylamino)-7-fluoroquinoline-3-carboxylate
CID 156882033
ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881977
diethyl 4-(dimethylamino)quinoline-3,7-dicarboxylate
CID 43839933
ethyl 7-bromo-4-(dimethylamino)quinoline-3-carboxylate
CID 50877246
4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
CID 138722738
ethyl 6-fluoro-4-[2-hydroxyethyl(methyl)amino]-8-methylquinoline-3-carboxylate
CID 133381447
8-(2,3-dichlorophenyl)-4-(dimethylamino)-7-fluoroquinoline-3-carboxylic acid
CID 156882069
pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate
CID 138722736
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 7-fluoro-4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 114261072
ethyl 4-(3,5-dichlorophenyl)-8-(dimethylamino)pyrido[3,2-d]pyrimidine-7-carboxylate
CID 162351958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate (CID 156881974) is ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1N(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The InChIKey is ABPMQYUTJZMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/c1-4-28-20(27)13-9-25-18-11(19(13)26(2)3)5-6-14(22)16(18)12-7-10(21)8-15(23)17(12)24/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate has a molecular weight of 392.35 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate is sourced from PubChem (CID 156881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).