[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

C24H28N2O4 — CID 4176277

IUPAC[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)OC1(CC2c2ccc(C)cc2)CC(C)(C)NC(=O)N1
InChIInChI=1S/C24H28N2O4/c1-14-6-8-17(9-7-14)19-12-24(13-23(4,5)25-22(28)26-24)30-20-11-18(29-16(3)27)10-15(2)21(19)20/h6-11,19H,12-13H2,1-5H3,(H2,25,26,28)
InChIKeyROHIRBUDXGDSDM-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.32
Rot. Bonds2

About [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate

[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (PubChem CID 4176277) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.

Molecular Properties

Compound Name[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
PubChem CID4176277
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)OC1(CC2c2ccc(C)cc2)CC(C)(C)NC(=O)N1
InChIInChI=1S/C24H28N2O4/c1-14-6-8-17(9-7-14)19-12-24(13-23(4,5)25-22(28)26-24)30-20-11-18(29-16(3)27)10-15(2)21(19)20/h6-11,19H,12-13H2,1-5H3,(H2,25,26,28)
InChIKeyROHIRBUDXGDSDM-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The IUPAC name of [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate (CID 4176277) is [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate.
What is the SMILES notation for [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The canonical SMILES for [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is CC(=O)Oc1cc(C)c2c(c1)OC1(CC2c2ccc(C)cc2)CC(C)(C)NC(=O)N1.
What is the InChIKey of [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
The InChIKey is ROHIRBUDXGDSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14-6-8-17(9-7-14)19-12-24(13-23(4,5)25-22(28)26-24)30-20-11-18(29-16(3)27)10-15(2)21(19)20/h6-11,19H,12-13H2,1-5H3,(H2,25,26,28).
What are the key properties of [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate?
[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate has a molecular weight of 408.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate is sourced from PubChem (CID 4176277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).