ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate

C15H17ClN2O5 — CID 54346642

IUPACethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate
SMILESCCOC(=O)C=CNC(=O)Nc1ccc(Cl)c(C(=O)OCC)c1
InChIInChI=1S/C15H17ClN2O5/c1-3-22-13(19)7-8-17-15(21)18-10-5-6-12(16)11(9-10)14(20)23-4-2/h5-9H,3-4H2,1-2H3,(H2,17,18,21)
InChIKeyUCTCAINNLQKIAB-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate

ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate (PubChem CID 54346642) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate
PubChem CID54346642
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate
SMILESCCOC(=O)C=CNC(=O)Nc1ccc(Cl)c(C(=O)OCC)c1
InChIInChI=1S/C15H17ClN2O5/c1-3-22-13(19)7-8-17-15(21)18-10-5-6-12(16)11(9-10)14(20)23-4-2/h5-9H,3-4H2,1-2H3,(H2,17,18,21)
InChIKeyUCTCAINNLQKIAB-UHFFFAOYSA-N
XLogP2.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
CID 21270704
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
ethyl 5-[[2-(2-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoate
CID 3505157
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
ethyl 2-chloro-5-[(2,4-dichlorophenyl)methylsulfonylamino]benzoate
CID 30381867
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate (CID 54346642) is ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate is CCOC(=O)C=CNC(=O)Nc1ccc(Cl)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate?
The InChIKey is UCTCAINNLQKIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-3-22-13(19)7-8-17-15(21)18-10-5-6-12(16)11(9-10)14(20)23-4-2/h5-9H,3-4H2,1-2H3,(H2,17,18,21).
What are the key properties of ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate?
ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate has a molecular weight of 340.76 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(3-ethoxy-3-oxoprop-1-enyl)carbamoylamino]benzoate is sourced from PubChem (CID 54346642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).