diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate

C18H21ClN2O5 — CID 12878502

IUPACdiethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(Cl)cc2N)=CN1C(C)=O
InChIInChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(17(24)26-5-2)9-12(10-21(18)11(3)22)14-7-6-13(19)8-15(14)20/h6-8,10H,4-5,9,20H2,1-3H3
InChIKeyCWSUPJWKWFVPHB-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.38
Rot. Bonds5

About diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate

diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate (PubChem CID 12878502) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate
PubChem CID12878502
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Namediethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccc(Cl)cc2N)=CN1C(C)=O
InChIInChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(17(24)26-5-2)9-12(10-21(18)11(3)22)14-7-6-13(19)8-15(14)20/h6-8,10H,4-5,9,20H2,1-3H3
InChIKeyCWSUPJWKWFVPHB-UHFFFAOYSA-N
XLogP2.38
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate (CID 12878502) is diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccc(Cl)cc2N)=CN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is CWSUPJWKWFVPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(17(24)26-5-2)9-12(10-21(18)11(3)22)14-7-6-13(19)8-15(14)20/h6-8,10H,4-5,9,20H2,1-3H3.
What are the key properties of diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate?
diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 380.83 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 12878502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).