2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate

C15H17NO3 — CID 55307618

IUPAC2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
SMILESCc1cccc(OCCOC(=O)c2cccn2C)c1
InChIInChI=1S/C15H17NO3/c1-12-5-3-6-13(11-12)18-9-10-19-15(17)14-7-4-8-16(14)2/h3-8,11H,9-10H2,1-2H3
InChIKeyVDJMJBYRDVWRSP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.57
Rot. Bonds5

About 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate

2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate (PubChem CID 55307618) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
PubChem CID55307618
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate
SMILESCc1cccc(OCCOC(=O)c2cccn2C)c1
InChIInChI=1S/C15H17NO3/c1-12-5-3-6-13(11-12)18-9-10-19-15(17)14-7-4-8-16(14)2/h3-8,11H,9-10H2,1-2H3
InChIKeyVDJMJBYRDVWRSP-UHFFFAOYSA-N
XLogP2.57
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 2-amino-3-methylbenzoate
CID 30764598
2-(2-fluorophenoxy)ethyl 1-methylpyrrole-2-carboxylate
CID 84602073
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
2-(3-methylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513991
2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404577
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate (CID 55307618) is 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate is Cc1cccc(OCCOC(=O)c2cccn2C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate?
The InChIKey is VDJMJBYRDVWRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-12-5-3-6-13(11-12)18-9-10-19-15(17)14-7-4-8-16(14)2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate?
2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 55307618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).