4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide

C20H19NO3S — CID 91935604

IUPAC4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide
SMILESCC1C(=O)SC(C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)C1=O
InChIInChI=1S/C20H19NO3S/c1-12-17(22)20(2,25-19(12)24)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(21)23/h3-10,12H,11H2,1-2H3,(H2,21,23)
InChIKeyJVOIFHQOWOVREC-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.23
Rot. Bonds4

About 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide

4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide (PubChem CID 91935604) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide
PubChem CID91935604
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide
SMILESCC1C(=O)SC(C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)C1=O
InChIInChI=1S/C20H19NO3S/c1-12-17(22)20(2,25-19(12)24)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(21)23/h3-10,12H,11H2,1-2H3,(H2,21,23)
InChIKeyJVOIFHQOWOVREC-UHFFFAOYSA-N
XLogP3.23
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide (CID 91935604) is 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide is CC1C(=O)SC(C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)C1=O.
What is the InChIKey of 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide?
The InChIKey is JVOIFHQOWOVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-12-17(22)20(2,25-19(12)24)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(21)23/h3-10,12H,11H2,1-2H3,(H2,21,23).
What are the key properties of 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide?
4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide has a molecular weight of 353.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethyl-3,5-dioxothiolan-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 91935604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).