ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate

C19H25NO2 — CID 19905466

IUPACethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C19H25NO2/c1-4-22-19(21)8-6-5-7-17-11-13-18(14-12-17)20-15(2)9-10-16(20)3/h9-14H,4-8H2,1-3H3
InChIKeyZWUVHAFUZBHXBQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.37
Rot. Bonds7

About ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate

ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate (PubChem CID 19905466) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
PubChem CID19905466
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C19H25NO2/c1-4-22-19(21)8-6-5-7-17-11-13-18(14-12-17)20-15(2)9-10-16(20)3/h9-14H,4-8H2,1-3H3
InChIKeyZWUVHAFUZBHXBQ-UHFFFAOYSA-N
XLogP4.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
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ethyl 4-(4-hydroxyphenyl)butanoate
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ethyl 5-(4-phenoxyphenyl)pentanoate
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ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
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ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
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ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate (CID 19905466) is ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate is CCOC(=O)CCCCc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate?
The InChIKey is ZWUVHAFUZBHXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-22-19(21)8-6-5-7-17-11-13-18(14-12-17)20-15(2)9-10-16(20)3/h9-14H,4-8H2,1-3H3.
What are the key properties of ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate?
ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate has a molecular weight of 299.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate is sourced from PubChem (CID 19905466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).