N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide

C18H17ClN2O4 — CID 1473620

IUPACN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide
SMILESCC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H17ClN2O4/c1-11(22)14-10-15(18(24)25-16(14)8-9-21(2)3)20-17(23)12-4-6-13(19)7-5-12/h4-10H,1-3H3,(H,20,23)/b9-8+
InChIKeyWHIBWHMWXSWGFA-CMDGGOBGSA-N
MW360.80 g/mol
LogP3.28
Rot. Bonds5

About N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide

N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide (PubChem CID 1473620) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide
PubChem CID1473620
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC NameN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide
SMILESCC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H17ClN2O4/c1-11(22)14-10-15(18(24)25-16(14)8-9-21(2)3)20-17(23)12-4-6-13(19)7-5-12/h4-10H,1-3H3,(H,20,23)/b9-8+
InChIKeyWHIBWHMWXSWGFA-CMDGGOBGSA-N
XLogP3.28
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2,5-dioxo-5,6,7,8-tetrahydro-2H-chromen-3-yl)benzenecarboxamide
CID 1483049
N-(5-Benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-3-chlorobenzamide
CID 1483052
Benzamide, N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-
CID 677972
N-(5-benzoyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-chlorobenzenecarboxamide
CID 1473623
4-chloro-N-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)benzamide
CID 1473615
ethyl 3-[(4-chlorobenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1473617
N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-methylbenzenecarboxamide
CID 1483056
N-{5-acetyl-6-[2-(dimethylamino)vinyl]-2-oxo-2H-pyran-3-yl}benzenecarboxamide
CID 679916
N-{5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxo-2H-pyran-3-yl}-4-methylbenzenecarboxamide
CID 1475605
N-{5-acetyl-6-[2-(dimethylamino)vinyl]-2-oxo-2H-pyran-3-yl}-3-(trifluoromethyl)benzenecarboxamide
CID 1475738
3-Pyridinecarboxylic acid, 1-(1-(4-chlorobenzoyl)ethenyl)-1,6-dihydro-6-oxo-, methyl ester
CID 3007389
3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxamide
CID 1483620

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide (CID 1473620) is N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide is CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C.
What is the InChIKey of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide?
The InChIKey is WHIBWHMWXSWGFA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(22)14-10-15(18(24)25-16(14)8-9-21(2)3)20-17(23)12-4-6-13(19)7-5-12/h4-10H,1-3H3,(H,20,23)/b9-8+.
What are the key properties of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide?
N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide has a molecular weight of 360.80 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 1473620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).