[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

C23H24N2O4 — CID 7224182

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NCc2ccco2)c1C
InChIInChI=1S/C23H24N2O4/c1-4-11-25-16(2)13-20(17(25)3)22(26)15-29-23(27)19-9-5-6-10-21(19)24-14-18-8-7-12-28-18/h4-10,12-13,24H,1,11,14-15H2,2-3H3
InChIKeyWFLCWLJQGHUUGU-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.54
Rot. Bonds9

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 7224182) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID7224182
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NCc2ccco2)c1C
InChIInChI=1S/C23H24N2O4/c1-4-11-25-16(2)13-20(17(25)3)22(26)15-29-23(27)19-9-5-6-10-21(19)24-14-18-8-7-12-28-18/h4-10,12-13,24H,1,11,14-15H2,2-3H3
InChIKeyWFLCWLJQGHUUGU-UHFFFAOYSA-N
XLogP4.54
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825263
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553901
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 8606513
[2-oxo-2-(4-propylphenyl)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224156
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7257857
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 42968380
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7256849

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 7224182) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NCc2ccco2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is WFLCWLJQGHUUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-11-25-16(2)13-20(17(25)3)22(26)15-29-23(27)19-9-5-6-10-21(19)24-14-18-8-7-12-28-18/h4-10,12-13,24H,1,11,14-15H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 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-ylmethylamino)benzoate is sourced from PubChem (CID 7224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).