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

C18H21NO9 — CID 168539630

IUPACmethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21NO9/c1-18(2)27-16(21)10(17(22)28-18)8-19-12-9(15(20)26-6)7-11(23-3)13(24-4)14(12)25-5/h7-8,19H,1-6H3
InChIKeyCJQPJOILKDXQBY-UHFFFAOYSA-N
MW395.36 g/mol
LogP1.63
Rot. Bonds6

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

methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate (PubChem CID 168539630) has the molecular formula C18H21NO9 and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
PubChem CID168539630
Molecular FormulaC18H21NO9
Molecular Weight395.36 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21NO9/c1-18(2)27-16(21)10(17(22)28-18)8-19-12-9(15(20)26-6)7-11(23-3)13(24-4)14(12)25-5/h7-8,19H,1-6H3
InChIKeyCJQPJOILKDXQBY-UHFFFAOYSA-N
XLogP1.63
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
CID 168540855
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 168538631
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
5-[[2-methoxy-4,6-bis(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540799
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate?
The IUPAC name of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate (CID 168539630) is methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate?
The InChIKey is CJQPJOILKDXQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO9/c1-18(2)27-16(21)10(17(22)28-18)8-19-12-9(15(20)26-6)7-11(23-3)13(24-4)14(12)25-5/h7-8,19H,1-6H3.
What are the key properties of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate?
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate has a molecular weight of 395.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 168539630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).