[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C17H19NO3 — CID 2999396

IUPAC[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1
InChIInChI=1S/C17H19NO3/c1-11-7-8-12(2)14(10-11)16(19)13(3)21-17(20)15-6-5-9-18(15)4/h5-10,13H,1-4H3
InChIKeyIKHGKGWGLJRLBK-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds4

About [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 2999396) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID2999396
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1
InChIInChI=1S/C17H19NO3/c1-11-7-8-12(2)14(10-11)16(19)13(3)21-17(20)15-6-5-9-18(15)4/h5-10,13H,1-4H3
InChIKeyIKHGKGWGLJRLBK-UHFFFAOYSA-N
XLogP3.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 2999396) is [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is Cc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1.
What is the InChIKey of [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is IKHGKGWGLJRLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-7-8-12(2)14(10-11)16(19)13(3)21-17(20)15-6-5-9-18(15)4/h5-10,13H,1-4H3.
What are the key properties of [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2999396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).