ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate

C17H19NO7 — CID 58880262

IUPACethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H19NO7/c1-5-23-14(19)11-7-6-10(8-13(11)22-4)18-9-12-15(20)24-17(2,3)25-16(12)21/h6-9,18H,5H2,1-4H3
InChIKeyNBPHFORCXBFLTO-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.00
Rot. Bonds5

About ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate

ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate (PubChem CID 58880262) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
PubChem CID58880262
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Nameethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H19NO7/c1-5-23-14(19)11-7-6-10(8-13(11)22-4)18-9-12-15(20)24-17(2,3)25-16(12)21/h6-9,18H,5H2,1-4H3
InChIKeyNBPHFORCXBFLTO-UHFFFAOYSA-N
XLogP2.00
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate with MolForge

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Related Compounds

N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541026
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
ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178121405
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
CID 168539630
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate?
The IUPAC name of ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate (CID 58880262) is ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate?
The canonical SMILES for ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate is CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate?
The InChIKey is NBPHFORCXBFLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-5-23-14(19)11-7-6-10(8-13(11)22-4)18-9-12-15(20)24-17(2,3)25-16(12)21/h6-9,18H,5H2,1-4H3.
What are the key properties of ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate?
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate has a molecular weight of 349.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate is sourced from PubChem (CID 58880262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).