ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate

C18H19Cl2NO3 — CID 70502903

IUPACethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate
SMILESCCOC(=O)C(C)N(C(=O)c1ccccc1)C1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C18H19Cl2NO3/c1-3-24-17(23)13(2)21(16(22)14-8-5-4-6-9-14)18(20)11-7-10-15(19)12-18/h4-11,13H,3,12H2,1-2H3
InChIKeyHGDWIDBIFXUMAL-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.10
Rot. Bonds5

About ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate

ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate (PubChem CID 70502903) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate
PubChem CID70502903
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Nameethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate
SMILESCCOC(=O)C(C)N(C(=O)c1ccccc1)C1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C18H19Cl2NO3/c1-3-24-17(23)13(2)21(16(22)14-8-5-4-6-9-14)18(20)11-7-10-15(19)12-18/h4-11,13H,3,12H2,1-2H3
InChIKeyHGDWIDBIFXUMAL-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 161491818
ethyl 2-[benzoyl(chloro)amino]acetate
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ethyl 2-(2-benzoylhydrazinyl)propanoate
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CID 102002334
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CID 59729658
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CID 91175503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate?
The IUPAC name of ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate (CID 70502903) is ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate is CCOC(=O)C(C)N(C(=O)c1ccccc1)C1(Cl)C=CC=C(Cl)C1.
What is the InChIKey of ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate?
The InChIKey is HGDWIDBIFXUMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-3-24-17(23)13(2)21(16(22)14-8-5-4-6-9-14)18(20)11-7-10-15(19)12-18/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate?
ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate has a molecular weight of 368.26 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzoyl-(1,5-dichlorocyclohexa-2,4-dien-1-yl)amino]propanoate is sourced from PubChem (CID 70502903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).