ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate

C21H21ClN2O4 — CID 2801063

IUPACethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate
SMILESC=CCN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCC(=O)OCC
InChIInChI=1S/C21H21ClN2O4/c1-3-13-24(21(27)15-9-5-7-11-17(15)22)18-12-8-6-10-16(18)20(26)23-14-19(25)28-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,23,26)
InChIKeyBIDOVIBNGZHDML-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate

ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate (PubChem CID 2801063) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate
PubChem CID2801063
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate
SMILESC=CCN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCC(=O)OCC
InChIInChI=1S/C21H21ClN2O4/c1-3-13-24(21(27)15-9-5-7-11-17(15)22)18-12-8-6-10-16(18)20(26)23-14-19(25)28-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,23,26)
InChIKeyBIDOVIBNGZHDML-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate (CID 2801063) is ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate is C=CCN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate?
The InChIKey is BIDOVIBNGZHDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-13-24(21(27)15-9-5-7-11-17(15)22)18-12-8-6-10-16(18)20(26)23-14-19(25)28-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate?
ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate has a molecular weight of 400.86 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-chlorobenzoyl)-prop-2-enylamino]benzoyl]amino]acetate is sourced from PubChem (CID 2801063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).