[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C25H27NO3 — CID 1217318

IUPAC[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C
InChIInChI=1S/C25H27NO3/c1-15-13-16(2)20(6)24(19(15)5)23(27)14-29-25(28)21-9-11-22(12-10-21)26-17(3)7-8-18(26)4/h7-13H,14H2,1-6H3
InChIKeyXRIYGJVFVIRHAW-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.37
Rot. Bonds5

About [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 1217318) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID1217318
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C
InChIInChI=1S/C25H27NO3/c1-15-13-16(2)20(6)24(19(15)5)23(27)14-29-25(28)21-9-11-22(12-10-21)26-17(3)7-8-18(26)4/h7-13H,14H2,1-6H3
InChIKeyXRIYGJVFVIRHAW-UHFFFAOYSA-N
XLogP5.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 1217318) is [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1cc(C)c(C)c(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C.
What is the InChIKey of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is XRIYGJVFVIRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-15-13-16(2)20(6)24(19(15)5)23(27)14-29-25(28)21-9-11-22(12-10-21)26-17(3)7-8-18(26)4/h7-13H,14H2,1-6H3.
What are the key properties of [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 389.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 1217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).