(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide

C12H13Cl2NO3 — CID 134090203

IUPAC(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
SMILESCCO/C(O)=C/C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-2-18-11(17)6-10(16)15-7-8-4-3-5-9(13)12(8)14/h3-6,17H,2,7H2,1H3,(H,15,16)/b11-6+
InChIKeyBEHFPSDMKZDTGX-IZZDOVSWSA-N
MW290.15 g/mol
LogP3.05
Rot. Bonds5

About (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide

(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide (PubChem CID 134090203) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
PubChem CID134090203
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
SMILESCCO/C(O)=C/C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-2-18-11(17)6-10(16)15-7-8-4-3-5-9(13)12(8)14/h3-6,17H,2,7H2,1H3,(H,15,16)/b11-6+
InChIKeyBEHFPSDMKZDTGX-IZZDOVSWSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090198
(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 134114688
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
CID 57022701
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047
3-amino-N-[(2,3-dichlorophenyl)methyl]-2-oxopropanamide
CID 148837488
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
(3-chloro-2-methylphenyl)methylurea
CID 118069885
2-[(2,3-dichlorophenyl)methylamino]-2-methylpropanamide
CID 61219594
ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
CID 58488980

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The IUPAC name of (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide (CID 134090203) is (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The canonical SMILES for (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide is CCO/C(O)=C/C(=O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
The InChIKey is BEHFPSDMKZDTGX-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-2-18-11(17)6-10(16)15-7-8-4-3-5-9(13)12(8)14/h3-6,17H,2,7H2,1H3,(H,15,16)/b11-6+.
What are the key properties of (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide?
(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide has a molecular weight of 290.15 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide is sourced from PubChem (CID 134090203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).