dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C24H25NO7 — CID 168635439

IUPACdimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)COC1
InChIInChI=1S/C24H25NO7/c1-15(2)32-22(26)18-9-5-7-16(11-18)17-8-6-10-19(12-17)25-14-31-13-20(23(27)29-3)21(25)24(28)30-4/h5-12,15H,13-14H2,1-4H3
InChIKeyWQVVIHGGKVWUOW-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.31
Rot. Bonds6

About dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635439) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635439
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Namedimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)COC1
InChIInChI=1S/C24H25NO7/c1-15(2)32-22(26)18-9-5-7-16(11-18)17-8-6-10-19(12-17)25-14-31-13-20(23(27)29-3)21(25)24(28)30-4/h5-12,15H,13-14H2,1-4H3
InChIKeyWQVVIHGGKVWUOW-UHFFFAOYSA-N
XLogP3.31
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[3-(diethylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632662
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-(3-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632554
dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635664
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635439) is dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cccc(C(=O)OC(C)C)c3)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WQVVIHGGKVWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-15(2)32-22(26)18-9-5-7-16(11-18)17-8-6-10-19(12-17)25-14-31-13-20(23(27)29-3)21(25)24(28)30-4/h5-12,15H,13-14H2,1-4H3.
What are the key properties of dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 439.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).