dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C24H25NO7 — CID 168634440

IUPACdimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(C(=O)OC)c3ccccc3)cc2)COC1
InChIInChI=1S/C24H25NO7/c1-29-22(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)25-15-32-14-20(23(27)30-2)21(25)24(28)31-3/h4-12,19H,13-15H2,1-3H3
InChIKeyZXGJXUBWTASBKB-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.58
Rot. Bonds7

About dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634440) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634440
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namedimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(C(=O)OC)c3ccccc3)cc2)COC1
InChIInChI=1S/C24H25NO7/c1-29-22(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)25-15-32-14-20(23(27)30-2)21(25)24(28)31-3/h4-12,19H,13-15H2,1-3H3
InChIKeyZXGJXUBWTASBKB-UHFFFAOYSA-N
XLogP2.58
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634440) is dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CC(C(=O)OC)c3ccccc3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZXGJXUBWTASBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-29-22(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)25-15-32-14-20(23(27)30-2)21(25)24(28)31-3/h4-12,19H,13-15H2,1-3H3.
What are the key properties of dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 439.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).