ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate

C21H23Cl2NO5 — CID 88740548

IUPACethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C(=O)OCC)[nH]c(C(=O)Cl)c1CCc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2NO5/c1-4-28-20(26)12(3)17-16(21(27)29-5-2)15(18(24-17)19(23)25)10-9-13-7-6-8-14(22)11-13/h6-8,11-12,24H,4-5,9-10H2,1-3H3
InChIKeyWHBWQUCTIDZODD-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.68
Rot. Bonds9

About ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate

ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate (PubChem CID 88740548) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate
PubChem CID88740548
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Nameethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C(=O)OCC)[nH]c(C(=O)Cl)c1CCc1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2NO5/c1-4-28-20(26)12(3)17-16(21(27)29-5-2)15(18(24-17)19(23)25)10-9-13-7-6-8-14(22)11-13/h6-8,11-12,24H,4-5,9-10H2,1-3H3
InChIKeyWHBWQUCTIDZODD-UHFFFAOYSA-N
XLogP4.68
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate (CID 88740548) is ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C(C)C(=O)OCC)[nH]c(C(=O)Cl)c1CCc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is WHBWQUCTIDZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-4-28-20(26)12(3)17-16(21(27)29-5-2)15(18(24-17)19(23)25)10-9-13-7-6-8-14(22)11-13/h6-8,11-12,24H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate?
ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 440.32 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbonochloridoyl-4-[2-(3-chlorophenyl)ethyl]-2-(1-ethoxy-1-oxopropan-2-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 88740548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).