(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate

C21H19NO4 — CID 123902718

IUPAC(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1cccn1C(C)c1ccccc1
InChIInChI=1S/C21H19NO4/c1-15(16-9-4-3-5-10-16)22-14-8-12-18(22)21(24)26-19-13-7-6-11-17(19)20(23)25-2/h3-15H,1-2H3
InChIKeyOUWIYTLQOIGACJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.10
Rot. Bonds5

About (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate

(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate (PubChem CID 123902718) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
PubChem CID123902718
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1cccn1C(C)c1ccccc1
InChIInChI=1S/C21H19NO4/c1-15(16-9-4-3-5-10-16)22-14-8-12-18(22)21(24)26-19-13-7-6-11-17(19)20(23)25-2/h3-15H,1-2H3
InChIKeyOUWIYTLQOIGACJ-UHFFFAOYSA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
CID 71657818
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
CID 142024449
methyl 2-butanoyloxybenzoate
CID 836876
4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
CID 91321141
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199
methyl 2-[(2-methoxycarbonylphenoxy)-phenylphosphanyl]oxybenzoate
CID 12930619

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate (CID 123902718) is (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate is COC(=O)c1ccccc1OC(=O)c1cccn1C(C)c1ccccc1.
What is the InChIKey of (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate?
The InChIKey is OUWIYTLQOIGACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-15(16-9-4-3-5-10-16)22-14-8-12-18(22)21(24)26-19-13-7-6-11-17(19)20(23)25-2/h3-15H,1-2H3.
What are the key properties of (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate?
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 123902718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).