2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate

C23H24N2O7 — CID 10455915

IUPAC2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCN1C(=O)NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C1=O
InChIInChI=1S/C23H24N2O7/c1-16(26)31-11-10-30-15-25-22(28)20(21(27)24-23(25)29)13-18-8-5-9-19(12-18)32-14-17-6-3-2-4-7-17/h2-9,12,20H,10-11,13-15H2,1H3,(H,24,27,29)
InChIKeyLCCLZYUDQPJXCO-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.04
Rot. Bonds10

About 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate

2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate (PubChem CID 10455915) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
PubChem CID10455915
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCN1C(=O)NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C1=O
InChIInChI=1S/C23H24N2O7/c1-16(26)31-11-10-30-15-25-22(28)20(21(27)24-23(25)29)13-18-8-5-9-19(12-18)32-14-17-6-3-2-4-7-17/h2-9,12,20H,10-11,13-15H2,1H3,(H,24,27,29)
InChIKeyLCCLZYUDQPJXCO-UHFFFAOYSA-N
XLogP2.04
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate (CID 10455915) is 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate is CC(=O)OCCOCN1C(=O)NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C1=O.
What is the InChIKey of 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate?
The InChIKey is LCCLZYUDQPJXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-16(26)31-11-10-30-15-25-22(28)20(21(27)24-23(25)29)13-18-8-5-9-19(12-18)32-14-17-6-3-2-4-7-17/h2-9,12,20H,10-11,13-15H2,1H3,(H,24,27,29).
What are the key properties of 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate?
2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate has a molecular weight of 440.45 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate is sourced from PubChem (CID 10455915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).