ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate

C20H19NO2 — CID 958812

IUPACethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3
InChIKeyAXUKCJOWDBXONA-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.63
Rot. Bonds4

About ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate

ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate (PubChem CID 958812) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
PubChem CID958812
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Nameethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3
InChIKeyAXUKCJOWDBXONA-UHFFFAOYSA-N
XLogP4.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate (CID 958812) is ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The InChIKey is AXUKCJOWDBXONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate has a molecular weight of 305.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 958812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).