2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H19NO4 — CID 2429118

IUPAC2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-11-15(13(3)19)12(2)18-16(11)17(20)22-10-9-21-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3
InChIKeyMRBDHEDFFKJBLT-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.07
Rot. Bonds6

About 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2429118) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2429118
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-11-15(13(3)19)12(2)18-16(11)17(20)22-10-9-21-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3
InChIKeyMRBDHEDFFKJBLT-UHFFFAOYSA-N
XLogP3.07
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2429118) is 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C.
What is the InChIKey of 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MRBDHEDFFKJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-15(13(3)19)12(2)18-16(11)17(20)22-10-9-21-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3.
What are the key properties of 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2429118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).