[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate

C21H20N2O3 — CID 86960890

IUPAC[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate
SMILESCCNC(=O)c1ccc(OC(=O)Cc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-22-21(25)17-7-11-19(12-8-17)26-20(24)15-16-5-9-18(10-6-16)23-13-3-4-14-23/h3-14H,2,15H2,1H3,(H,22,25)
InChIKeyBILKFJISDHRMBC-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.38
Rot. Bonds6

About [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate

[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate (PubChem CID 86960890) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate
PubChem CID86960890
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate
SMILESCCNC(=O)c1ccc(OC(=O)Cc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-22-21(25)17-7-11-19(12-8-17)26-20(24)15-16-5-9-18(10-6-16)23-13-3-4-14-23/h3-14H,2,15H2,1H3,(H,22,25)
InChIKeyBILKFJISDHRMBC-UHFFFAOYSA-N
XLogP3.38
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
CID 4919619
N-(4-methoxyphenyl)-4-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzamide
CID 31910662
N-[[4-(methoxymethyl)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 46448239
N'-(4-methoxybenzoyl)-4-pyrrol-1-ylbenzohydrazide
CID 24536054
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
N-prop-2-ynyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46407605
N-methyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 47172440
4-benzyl-N-ethylbenzamide
CID 134120069
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
N-[[2-(methoxymethyl)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 32603825

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate?
The IUPAC name of [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate (CID 86960890) is [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate.
What is the SMILES notation for [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate?
The canonical SMILES for [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate is CCNC(=O)c1ccc(OC(=O)Cc2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate?
The InChIKey is BILKFJISDHRMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-22-21(25)17-7-11-19(12-8-17)26-20(24)15-16-5-9-18(10-6-16)23-13-3-4-14-23/h3-14H,2,15H2,1H3,(H,22,25).
What are the key properties of [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate?
[4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate has a molecular weight of 348.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenyl] 2-(4-pyrrol-1-ylphenyl)acetate is sourced from PubChem (CID 86960890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).