4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide

C16H17NO6 — CID 168599154

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(C(=O)NCCO)cc2)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)12(15(21)23-16)9-10-3-5-11(6-4-10)13(19)17-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,17,19)
InChIKeyLGCMDSDHGWUXEQ-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.63
Rot. Bonds4

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 168599154) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
PubChem CID168599154
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(C(=O)NCCO)cc2)C(=O)O1
InChIInChI=1S/C16H17NO6/c1-16(2)22-14(20)12(15(21)23-16)9-10-3-5-11(6-4-10)13(19)17-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,17,19)
InChIKeyLGCMDSDHGWUXEQ-UHFFFAOYSA-N
XLogP0.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[bis(2-hydroxyethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14783060
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 28638493
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
CID 168537083
4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide
CID 4798532
N-(3-hydroxypropyl)-4-[2-[4-(3-hydroxypropylcarbamoyl)phenyl]ethenyl]benzamide
CID 71357848

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide (CID 168599154) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide is CC1(C)OC(=O)C(=Cc2ccc(C(=O)NCCO)cc2)C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is LGCMDSDHGWUXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2)22-14(20)12(15(21)23-16)9-10-3-5-11(6-4-10)13(19)17-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,17,19).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 319.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 168599154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).