ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

C21H20FNO4 — CID 67391509

IUPACethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC=Cc2ccccc2F)c2c(c1=O)C(=O)CCC2
InChIInChI=1S/C21H20FNO4/c1-2-27-21(26)15-13-23(12-6-8-14-7-3-4-9-16(14)22)17-10-5-11-18(24)19(17)20(15)25/h3-4,6-9,13H,2,5,10-12H2,1H3
InChIKeyCRKBFTZQMJGYJD-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.40
Rot. Bonds5

About ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate

ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (PubChem CID 67391509) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
PubChem CID67391509
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Nameethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC=Cc2ccccc2F)c2c(c1=O)C(=O)CCC2
InChIInChI=1S/C21H20FNO4/c1-2-27-21(26)15-13-23(12-6-8-14-7-3-4-9-16(14)22)17-10-5-11-18(24)19(17)20(15)25/h3-4,6-9,13H,2,5,10-12H2,1H3
InChIKeyCRKBFTZQMJGYJD-UHFFFAOYSA-N
XLogP3.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate (CID 67391509) is ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is CCOC(=O)c1cn(CC=Cc2ccccc2F)c2c(c1=O)C(=O)CCC2.
What is the InChIKey of ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
The InChIKey is CRKBFTZQMJGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-27-21(26)15-13-23(12-6-8-14-7-3-4-9-16(14)22)17-10-5-11-18(24)19(17)20(15)25/h3-4,6-9,13H,2,5,10-12H2,1H3.
What are the key properties of ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate?
ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-fluorophenyl)prop-2-enyl]-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate is sourced from PubChem (CID 67391509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).