[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H24N2O4 — CID 4785208

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C22H24N2O4/c1-4-11-23-15(2)13-19(16(23)3)20(25)14-28-22(27)17-7-9-18(10-8-17)24-12-5-6-21(24)26/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3
InChIKeyGICCDEKOTUWYNU-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.46
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 4785208) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID4785208
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C22H24N2O4/c1-4-11-23-15(2)13-19(16(23)3)20(25)14-28-22(27)17-7-9-18(10-8-17)24-12-5-6-21(24)26/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3
InChIKeyGICCDEKOTUWYNU-UHFFFAOYSA-N
XLogP3.46
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 4785208) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is GICCDEKOTUWYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-11-23-15(2)13-19(16(23)3)20(25)14-28-22(27)17-7-9-18(10-8-17)24-12-5-6-21(24)26/h4,7-10,13H,1,5-6,11-12,14H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 4785208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).