[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C24H28N2O3 — CID 7275044

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-6-13-25-18(4)14-22(19(25)5)23(27)15-29-24(28)20-9-11-21(12-10-20)26-16(2)7-8-17(26)3/h7-12,14H,6,13,15H2,1-5H3
InChIKeyPPLXZXZVYAIICN-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.96
Rot. Bonds7

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275044) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275044
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-6-13-25-18(4)14-22(19(25)5)23(27)15-29-24(28)20-9-11-21(12-10-20)26-16(2)7-8-17(26)3/h7-12,14H,6,13,15H2,1-5H3
InChIKeyPPLXZXZVYAIICN-UHFFFAOYSA-N
XLogP4.96
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580187
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806027
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448659
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4563912
2-(4-acetylphenoxy)-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 112781190
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275044) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is PPLXZXZVYAIICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-6-13-25-18(4)14-22(19(25)5)23(27)15-29-24(28)20-9-11-21(12-10-20)26-16(2)7-8-17(26)3/h7-12,14H,6,13,15H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 392.50 g/mol, XLogP of 4.96, 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-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).