[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C25H22N2O4 — CID 7825263

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1C
InChIInChI=1S/C25H22N2O4/c1-4-11-27-16(2)13-19(17(27)3)23(28)15-31-25(29)20-14-22(24-10-7-12-30-24)26-21-9-6-5-8-18(20)21/h4-10,12-14H,1,11,15H2,2-3H3
InChIKeyLVBPMVBATHWLOC-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.14
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 7825263) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID7825263
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1C
InChIInChI=1S/C25H22N2O4/c1-4-11-27-16(2)13-19(17(27)3)23(28)15-31-25(29)20-14-22(24-10-7-12-30-24)26-21-9-6-5-8-18(20)21/h4-10,12-14H,1,11,15H2,2-3H3
InChIKeyLVBPMVBATHWLOC-UHFFFAOYSA-N
XLogP5.14
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825266
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3652463
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3546252
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2479738
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2112514
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224182
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825238
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
(2-anilino-2-oxoethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2353514
2-(4-methylphenoxy)ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825231

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 7825263) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is LVBPMVBATHWLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-4-11-27-16(2)13-19(17(27)3)23(28)15-31-25(29)20-14-22(24-10-7-12-30-24)26-21-9-6-5-8-18(20)21/h4-10,12-14H,1,11,15H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 7825263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).