[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate

C25H25NO4 — CID 7239833

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)c(C)n1C1CC1
InChIInChI=1S/C25H25NO4/c1-17-14-23(18(2)26(17)21-12-13-21)24(27)16-30-25(28)20-10-8-19(9-11-20)15-29-22-6-4-3-5-7-22/h3-11,14,21H,12-13,15-16H2,1-2H3
InChIKeyRBOIJGZTAZDRHA-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.06
Rot. Bonds8

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

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate (PubChem CID 7239833) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
PubChem CID7239833
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)c(C)n1C1CC1
InChIInChI=1S/C25H25NO4/c1-17-14-23(18(2)26(17)21-12-13-21)24(27)16-30-25(28)20-10-8-19(9-11-20)15-29-22-6-4-3-5-7-22/h3-11,14,21H,12-13,15-16H2,1-2H3
InChIKeyRBOIJGZTAZDRHA-UHFFFAOYSA-N
XLogP5.06
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017803
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648693
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate (CID 7239833) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
The InChIKey is RBOIJGZTAZDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-17-14-23(18(2)26(17)21-12-13-21)24(27)16-30-25(28)20-10-8-19(9-11-20)15-29-22-6-4-3-5-7-22/h3-11,14,21H,12-13,15-16H2,1-2H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate has a molecular weight of 403.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 7239833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).