acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate

C24H28N2O6 — CID 15945625

IUPACacetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=O)N1
InChIInChI=1S/C22H24N2O4.C2H4O2/c1-14(25)27-16-9-10-17-18(11-16)28-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(26)24-22;1-2(3)4/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26);1H3,(H,3,4)
InChIKeySTSYQZGDQZNDAS-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.90
Rot. Bonds2

About acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate

acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate (PubChem CID 15945625) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate.

Molecular Properties

Compound Nameacetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
PubChem CID15945625
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameacetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=O)N1
InChIInChI=1S/C22H24N2O4.C2H4O2/c1-14(25)27-16-9-10-17-18(11-16)28-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(26)24-22;1-2(3)4/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26);1H3,(H,3,4)
InChIKeySTSYQZGDQZNDAS-UHFFFAOYSA-N
XLogP3.90
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
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 acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The IUPAC name of acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate (CID 15945625) is acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate.
What is the SMILES notation for acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The canonical SMILES for acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate is CC(=O)O.CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=O)N1.
What is the InChIKey of acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
The InChIKey is STSYQZGDQZNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.C2H4O2/c1-14(25)27-16-9-10-17-18(11-16)28-19(15-7-5-4-6-8-15)12-22(17)13-21(2,3)23-20(26)24-22;1-2(3)4/h4-11,19H,12-13H2,1-3H3,(H2,23,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate?
acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate has a molecular weight of 440.50 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4,4-dimethyl-2-oxo-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-7'-yl) acetate is sourced from PubChem (CID 15945625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).