ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate

C18H15ClN2O5 — CID 91364815

IUPACethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate
SMILESCCOC(=O)C(N=O)C(=O)Nc1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c1-2-26-18(24)15(21-25)17(23)20-14-6-4-3-5-13(14)16(22)11-7-9-12(19)10-8-11/h3-10,15H,2H2,1H3,(H,20,23)
InChIKeyBXFGPFAYBKTQBH-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.21
Rot. Bonds7

About ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate

ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate (PubChem CID 91364815) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate
PubChem CID91364815
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Nameethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate
SMILESCCOC(=O)C(N=O)C(=O)Nc1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c1-2-26-18(24)15(21-25)17(23)20-14-6-4-3-5-13(14)16(22)11-7-9-12(19)10-8-11/h3-10,15H,2H2,1H3,(H,20,23)
InChIKeyBXFGPFAYBKTQBH-UHFFFAOYSA-N
XLogP3.21
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
(4-chlorophenyl)-(2-propoxyphenyl)methanone
CID 104659114
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]benzoate
CID 8601672
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92681200
N-(5-chloro-2-pyridinyl)-2-[[(2S)-2-ethoxypropanoyl]amino]benzamide
CID 95161224
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl 2-(4-chloroanilino)benzoate
CID 82535773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate (CID 91364815) is ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate is CCOC(=O)C(N=O)C(=O)Nc1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate?
The InChIKey is BXFGPFAYBKTQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-2-26-18(24)15(21-25)17(23)20-14-6-4-3-5-13(14)16(22)11-7-9-12(19)10-8-11/h3-10,15H,2H2,1H3,(H,20,23).
What are the key properties of ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate?
ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate has a molecular weight of 374.78 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate is sourced from PubChem (CID 91364815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).