[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C27H23FN2O5 — CID 4237914

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1C
InChIInChI=1S/C27H23FN2O5/c1-4-34-27(33)24-15(2)25(29-16(24)3)23(31)14-35-26(32)20-13-22(17-9-11-18(28)12-10-17)30-21-8-6-5-7-19(20)21/h5-13,29H,4,14H2,1-3H3
InChIKeyIVOQNJCJUXWWBJ-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.20
Rot. Bonds7

About [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 4237914) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID4237914
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1C
InChIInChI=1S/C27H23FN2O5/c1-4-34-27(33)24-15(2)25(29-16(24)3)23(31)14-35-26(32)20-13-22(17-9-11-18(28)12-10-17)30-21-8-6-5-7-19(20)21/h5-13,29H,4,14H2,1-3H3
InChIKeyIVOQNJCJUXWWBJ-UHFFFAOYSA-N
XLogP5.20
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530900
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3284351
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 4237914) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is IVOQNJCJUXWWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-4-34-27(33)24-15(2)25(29-16(24)3)23(31)14-35-26(32)20-13-22(17-9-11-18(28)12-10-17)30-21-8-6-5-7-19(20)21/h5-13,29H,4,14H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4237914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).