N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide

C13H13Cl2NO3 — CID 71393577

IUPACN-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide
SMILESCCOC=C(C(C)=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-7-10(8(2)17)13(18)16-9-4-5-11(14)12(15)6-9/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyODRMLQDLKQZGQR-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.44
Rot. Bonds5

About N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide

N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide (PubChem CID 71393577) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide
PubChem CID71393577
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC NameN-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide
SMILESCCOC=C(C(C)=O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-7-10(8(2)17)13(18)16-9-4-5-11(14)12(15)6-9/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyODRMLQDLKQZGQR-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
(E)-N-(3,4-dichlorophenyl)-2-ethylhex-2-enamide
CID 134122899
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
N-(3,4-dichlorophenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 47224716
ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
N-(3,4-dichlorophenyl)-3-(4-ethoxyphenyl)propanamide
CID 19226004
(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide
CID 15603212

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide (CID 71393577) is N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide is CCOC=C(C(C)=O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide?
The InChIKey is ODRMLQDLKQZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-3-19-7-10(8(2)17)13(18)16-9-4-5-11(14)12(15)6-9/h4-7H,3H2,1-2H3,(H,16,18).
What are the key properties of N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide?
N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide has a molecular weight of 302.16 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(ethoxymethylidene)-3-oxobutanamide is sourced from PubChem (CID 71393577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).