4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide

C13H13ClN2O4 — CID 10613903

IUPAC4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide
SMILESC=C(C=O)NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
InChIInChI=1S/C13H13ClN2O4/c1-7(6-17)15-13(19)9-4-10(14)11(16-8(2)18)5-12(9)20-3/h4-6H,1H2,2-3H3,(H,15,19)(H,16,18)
InChIKeyPPKOGPBNULKBCV-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.75
Rot. Bonds5

About 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide

4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide (PubChem CID 10613903) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide
PubChem CID10613903
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide
SMILESC=C(C=O)NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
InChIInChI=1S/C13H13ClN2O4/c1-7(6-17)15-13(19)9-4-10(14)11(16-8(2)18)5-12(9)20-3/h4-6H,1H2,2-3H3,(H,15,19)(H,16,18)
InChIKeyPPKOGPBNULKBCV-UHFFFAOYSA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
4-acetamido-5-chloro-N-(2,3-dichlorophenyl)-2-methoxybenzamide
CID 17257142
4-acetamido-5-chloro-2-methoxy-N-(2-methylphenyl)benzamide
CID 17257138
4-acetamido-5-chloro-2-methoxy-N-[(2R)-pentan-2-yl]benzamide
CID 7379277
methyl 2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]benzoate
CID 2988921
4-acetamido-5-chloro-2-methoxy-N,N-dipropylbenzamide
CID 17257104
4-acetamido-5-chloro-N-(2-ethylphenyl)-2-methoxybenzamide
CID 17257106
4-acetamido-5-chloro-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 6490620
4-acetamido-5-chloro-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17257105
4-acetamido-5-chloro-2-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 7356959
4-acetamido-5-chloro-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 4006974

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide?
The IUPAC name of 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide (CID 10613903) is 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide.
What is the SMILES notation for 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide?
The canonical SMILES for 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide is C=C(C=O)NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC.
What is the InChIKey of 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide?
The InChIKey is PPKOGPBNULKBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-7(6-17)15-13(19)9-4-10(14)11(16-8(2)18)5-12(9)20-3/h4-6H,1H2,2-3H3,(H,15,19)(H,16,18).
What are the key properties of 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide?
4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide has a molecular weight of 296.71 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide is sourced from PubChem (CID 10613903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).