[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

C18H15ClN2O5 — CID 7698662

IUPAC[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H15ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h2-11,17H,1H3,(H,20,23)/b6-2+/t17-/m1/s1
InChIKeyZVRSPXGMOQOBGY-DCVFFXCOSA-N
MW374.78 g/mol
LogP4.05
Rot. Bonds6

About [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (PubChem CID 7698662) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
PubChem CID7698662
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H15ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h2-11,17H,1H3,(H,20,23)/b6-2+/t17-/m1/s1
InChIKeyZVRSPXGMOQOBGY-DCVFFXCOSA-N
XLogP4.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43043023

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate (CID 7698662) is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate.
What is the SMILES notation for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The canonical SMILES for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
The InChIKey is ZVRSPXGMOQOBGY-DCVFFXCOSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-2-6-16(22)26-17(12-7-4-3-5-8-12)18(23)20-13-9-10-14(19)15(11-13)21(24)25/h2-11,17H,1H3,(H,20,23)/b6-2+/t17-/m1/s1.
What are the key properties of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate?
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate has a molecular weight of 374.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate is sourced from PubChem (CID 7698662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).