ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate

C18H15Cl2NO3 — CID 4152083

IUPACethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)14-5-3-4-6-16(14)21-17(22)10-8-12-7-9-13(19)11-15(12)20/h3-11H,2H2,1H3,(H,21,22)
InChIKeyMXVNHOOTXLJBFX-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.82
Rot. Bonds5

About ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate

ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate (PubChem CID 4152083) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
PubChem CID4152083
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Nameethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)14-5-3-4-6-16(14)21-17(22)10-8-12-7-9-13(19)11-15(12)20/h3-11H,2H2,1H3,(H,21,22)
InChIKeyMXVNHOOTXLJBFX-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700917
(E)-3-(2,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 700919
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]pyridine-4-carboxylate
CID 108755506
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate (CID 4152083) is ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is MXVNHOOTXLJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-2-24-18(23)14-5-3-4-6-16(14)21-17(22)10-8-12-7-9-13(19)11-15(12)20/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate?
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 364.23 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4152083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).