2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate

C31H34INO12 — CID 157265289

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1ccc(I)cc1.CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H17NO6.C9H9IO2.C6H8O4/c1-4-21-13(18)10-5-7-11(8-6-10)17-9-12-14(19)22-16(2,3)23-15(12)20;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6(2)9-4(7)3-5(8)10-6/h5-9,17H,4H2,1-3H3;3-6H,2H2,1H3;3H2,1-2H3
InChIKeyAXXRAEMLKKNFDW-UHFFFAOYSA-N
MW739.51 g/mol
LogP4.68
Rot. Bonds6

About 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate

2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate (PubChem CID 157265289) has the molecular formula C31H34INO12 and a molecular weight of 739.51 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate
PubChem CID157265289
Molecular FormulaC31H34INO12
Molecular Weight739.51 g/mol
Exact Mass739.11
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1ccc(I)cc1.CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H17NO6.C9H9IO2.C6H8O4/c1-4-21-13(18)10-5-7-11(8-6-10)17-9-12-14(19)22-16(2,3)23-15(12)20;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6(2)9-4(7)3-5(8)10-6/h5-9,17H,4H2,1-3H3;3-6H,2H2,1H3;3H2,1-2H3
InChIKeyAXXRAEMLKKNFDW-UHFFFAOYSA-N
XLogP4.68
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate with MolForge

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Related Compounds

butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 23303316
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168541042
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003
2,2-dimethyl-5-[[4-(3-methylpiperidine-1-carbonyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537449
2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
CID 161418248
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate (CID 157265289) is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate is CC1(C)OC(=O)CC(=O)O1.CCOC(=O)c1ccc(I)cc1.CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate?
The InChIKey is AXXRAEMLKKNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6.C9H9IO2.C6H8O4/c1-4-21-13(18)10-5-7-11(8-6-10)17-9-12-14(19)22-16(2,3)23-15(12)20;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6(2)9-4(7)3-5(8)10-6/h5-9,17H,4H2,1-3H3;3-6H,2H2,1H3;3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate?
2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate has a molecular weight of 739.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate is sourced from PubChem (CID 157265289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).