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

C18H18N2O4 — CID 679916

IUPACN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide
SMILESCC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H18N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,22)/b10-9+
InChIKeyUBRDMPNJHKWIKF-MDZDMXLPSA-N
MW326.35 g/mol
LogP2.63
Rot. Bonds5

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

N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide (PubChem CID 679916) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide
PubChem CID679916
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide
SMILESCC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C
InChIInChI=1S/C18H18N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,22)/b10-9+
InChIKeyUBRDMPNJHKWIKF-MDZDMXLPSA-N
XLogP2.63
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide?
The IUPAC name of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide (CID 679916) is N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide.
What is the SMILES notation for N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide?
The canonical SMILES for N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide is CC(=O)c1cc(NC(=O)c2ccccc2)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]benzamide?
The InChIKey is UBRDMPNJHKWIKF-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(21)14-11-15(18(23)24-16(14)9-10-20(2)3)19-17(22)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,22)/b10-9+.
What are the key properties of N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide?
N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]benzamide has a molecular weight of 326.35 g/mol, XLogP of 2.63, 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]benzamide is sourced from PubChem (CID 679916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).