3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C23H25Cl2NO3 — CID 139830061

IUPAC3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(CCl)cc(CCl)c2)CO1
InChIInChI=1S/C23H25Cl2NO3/c1-15-20(18-7-5-4-6-8-18)22(28)26(14-29-15)23(2,3)21(27)19-10-16(12-24)9-17(11-19)13-25/h4-11,21,27H,12-14H2,1-3H3
InChIKeyWHZOYPANTLURMU-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.22
Rot. Bonds6

About 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 139830061) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID139830061
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(CCl)cc(CCl)c2)CO1
InChIInChI=1S/C23H25Cl2NO3/c1-15-20(18-7-5-4-6-8-18)22(28)26(14-29-15)23(2,3)21(27)19-10-16(12-24)9-17(11-19)13-25/h4-11,21,27H,12-14H2,1-3H3
InChIKeyWHZOYPANTLURMU-UHFFFAOYSA-N
XLogP5.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 139830061) is 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(CCl)cc(CCl)c2)CO1.
What is the InChIKey of 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is WHZOYPANTLURMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-15-20(18-7-5-4-6-8-18)22(28)26(14-29-15)23(2,3)21(27)19-10-16(12-24)9-17(11-19)13-25/h4-11,21,27H,12-14H2,1-3H3.
What are the key properties of 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 434.36 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(chloromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 139830061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).