N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide

C12H14ClNO3 — CID 2839569

IUPACN-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
SMILESCC=CC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C12H14ClNO3/c1-4-5-12(15)14-9-7-10(16-2)8(13)6-11(9)17-3/h4-7H,1-3H3,(H,14,15)
InChIKeyMVWWECUZIUJTKP-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.87
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide

N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide (PubChem CID 2839569) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
PubChem CID2839569
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
SMILESCC=CC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C12H14ClNO3/c1-4-5-12(15)14-9-7-10(16-2)8(13)6-11(9)17-3/h4-7H,1-3H3,(H,14,15)
InChIKeyMVWWECUZIUJTKP-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-(4-chloro-2,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 9439076
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
CID 19177485
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
CID 6928919
(2E,4E)-N-(4-chloro-2-methoxy-5-methylphenyl)hexa-2,4-dienamide
CID 9397804
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide (CID 2839569) is N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide is CC=CC(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide?
The InChIKey is MVWWECUZIUJTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-4-5-12(15)14-9-7-10(16-2)8(13)6-11(9)17-3/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide?
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide has a molecular weight of 255.70 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide is sourced from PubChem (CID 2839569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).