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

C16H19NO2 — CID 923127

IUPACethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyCSTSZXNCVRLVAZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate (PubChem CID 923127) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
PubChem CID923127
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyCSTSZXNCVRLVAZ-UHFFFAOYSA-N
XLogP3.20
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
CID 767161
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
1H-Pyrrole-3-acetic acid, 2,5-dimethyl-1-(4-methylphenyl)-
CID 3039302
ethyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(4-nitrophenyl)propanoate
CID 3631012
ethyl 3-(4-aminophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3822568
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399
3-(5-Phenyl-1-propylpyrrol-2-yl)propanoic acid
CID 954363
3-[5-(4-fluorophenyl)-1-(3-methoxypropyl)-1H-pyrrol-2-yl]propanoic acid
CID 2223161
3-{5-(4-methylphenyl)-1-[4-(propan-2-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 3644268
2-[4-(5,5-difluoro-2,3-dimethyl-6,7-dihydro-4H-indol-1-yl)phenyl]acetic acid
CID 138393074
Methyl 3-(6-methyl-2-pyridinyl)-2,2-diphenylpropanoate
CID 2818470

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate (CID 923127) is ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The InChIKey is CSTSZXNCVRLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate has a molecular weight of 257.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate is sourced from PubChem (CID 923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).