2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate

C18H15Cl2NO3 — CID 56961829

IUPAC2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate
SMILESC=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15Cl2NO3/c1-12(17(22)21-10-13-6-3-2-4-7-13)11-24-18(23)16-14(19)8-5-9-15(16)20/h2-9H,1,10-11H2,(H,21,22)
InChIKeyBHOIUKUCMCAJGO-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.02
Rot. Bonds6

About 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate

2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate (PubChem CID 56961829) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate
PubChem CID56961829
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate
SMILESC=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C18H15Cl2NO3/c1-12(17(22)21-10-13-6-3-2-4-7-13)11-24-18(23)16-14(19)8-5-9-15(16)20/h2-9H,1,10-11H2,(H,21,22)
InChIKeyBHOIUKUCMCAJGO-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.02
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

2,4-dichlorobenzyl N-(2-fluorobenzoyl)carbamate
CID 2798261
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
(2,6-Dichlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2366906
[2-(Benzylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 2410384
2-chlorobenzyl N-benzoylglycylglycinate
CID 2953495
[2-(Cyclohexylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2387457
N-[2-(benzyloxy)ethyl]-2-chlorobenzamide
CID 2222859
2-[(2-Chloro-6-fluorobenzoyl)amino]ethyl 2-chloro-6-fluorobenzoate
CID 2726053
4-chlorobenzyl N-benzoylglycylglycinate
CID 1615888
Benzyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 1679624
(2-Chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574636
Methyl 4-[(3-{[(2-chlorobenzoyl)amino]methyl}piperidin-1-yl)carbonyl]benzoate
CID 16188344

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate?
The IUPAC name of 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate (CID 56961829) is 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate.
What is the SMILES notation for 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate?
The canonical SMILES for 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate is C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate?
The InChIKey is BHOIUKUCMCAJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-12(17(22)21-10-13-6-3-2-4-7-13)11-24-18(23)16-14(19)8-5-9-15(16)20/h2-9H,1,10-11H2,(H,21,22).
What are the key properties of 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate?
2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate has a molecular weight of 364.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoyl)prop-2-enyl 2,6-dichlorobenzoate is sourced from PubChem (CID 56961829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).