[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C28H28N2O5 — CID 4563912

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1C
InChIInChI=1S/C28H28N2O5/c1-6-11-29-18(4)13-22(19(29)5)25(31)15-35-28(34)20-9-10-21-23(14-20)27(33)30(26(21)32)24-12-16(2)7-8-17(24)3/h7-10,12-14H,6,11,15H2,1-5H3
InChIKeyFYWWYMNYCLBNOT-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.97
Rot. Bonds7

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4563912) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4563912
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1C
InChIInChI=1S/C28H28N2O5/c1-6-11-29-18(4)13-22(19(29)5)25(31)15-35-28(34)20-9-10-21-23(14-20)27(33)30(26(21)32)24-12-16(2)7-8-17(24)3/h7-10,12-14H,6,11,15H2,1-5H3
InChIKeyFYWWYMNYCLBNOT-UHFFFAOYSA-N
XLogP4.97
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
CID 23850109
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2648892
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4675484

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4563912) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FYWWYMNYCLBNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-6-11-29-18(4)13-22(19(29)5)25(31)15-35-28(34)20-9-10-21-23(14-20)27(33)30(26(21)32)24-12-16(2)7-8-17(24)3/h7-10,12-14H,6,11,15H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.97, 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-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4563912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).