phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate

C18H16N2O5 — CID 175264333

IUPACphenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H16N2O5/c1-24-15-8-7-12(17(22)25-13-5-3-2-4-6-13)11-14(15)20-10-9-16(21)19-18(20)23/h2-8,11H,9-10H2,1H3,(H,19,21,23)
InChIKeyJBGZUQLSXJAWBB-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.36
Rot. Bonds4

About phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate

phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate (PubChem CID 175264333) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate.

Molecular Properties

Compound Namephenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
PubChem CID175264333
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namephenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H16N2O5/c1-24-15-8-7-12(17(22)25-13-5-3-2-4-6-13)11-14(15)20-10-9-16(21)19-18(20)23/h2-8,11H,9-10H2,1H3,(H,19,21,23)
InChIKeyJBGZUQLSXJAWBB-UHFFFAOYSA-N
XLogP2.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate?
The IUPAC name of phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate (CID 175264333) is phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate.
What is the SMILES notation for phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate?
The canonical SMILES for phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate?
The InChIKey is JBGZUQLSXJAWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-15-8-7-12(17(22)25-13-5-3-2-4-6-13)11-14(15)20-10-9-16(21)19-18(20)23/h2-8,11H,9-10H2,1H3,(H,19,21,23).
What are the key properties of phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate?
phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate has a molecular weight of 340.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate is sourced from PubChem (CID 175264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).