methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate

C21H17NO8 — CID 168539399

IUPACmethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc2c1Oc1ccccc1O2
InChIInChI=1S/C21H17NO8/c1-21(2)29-19(24)13(20(25)30-21)10-22-11-8-12(18(23)26-3)17-16(9-11)27-14-6-4-5-7-15(14)28-17/h4-10,22H,1-3H3
InChIKeyOBOGATCAVXGKIU-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate

methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate (PubChem CID 168539399) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
PubChem CID168539399
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Namemethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc2c1Oc1ccccc1O2
InChIInChI=1S/C21H17NO8/c1-21(2)29-19(24)13(20(25)30-21)10-22-11-8-12(18(23)26-3)17-16(9-11)27-14-6-4-5-7-15(14)28-17/h4-10,22H,1-3H3
InChIKeyOBOGATCAVXGKIU-UHFFFAOYSA-N
XLogP3.50
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate?
The IUPAC name of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate (CID 168539399) is methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate.
What is the SMILES notation for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate?
The canonical SMILES for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate is COC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc2c1Oc1ccccc1O2.
What is the InChIKey of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate?
The InChIKey is OBOGATCAVXGKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO8/c1-21(2)29-19(24)13(20(25)30-21)10-22-11-8-12(18(23)26-3)17-16(9-11)27-14-6-4-5-7-15(14)28-17/h4-10,22H,1-3H3.
What are the key properties of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate?
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate is sourced from PubChem (CID 168539399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).