(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole

C12H13Cl2NO — CID 58339741

IUPAC(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1
InChIInChI=1S/C12H13Cl2NO/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14/h3-6,8,10-11H,1-2H3/t8-,10+/m1/s1
InChIKeyUXCOUWJMMURMEM-SCZZXKLOSA-N
MW258.15 g/mol
LogP3.66
Rot. Bonds2

About (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole

(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 58339741) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID58339741
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1
InChIInChI=1S/C12H13Cl2NO/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14/h3-6,8,10-11H,1-2H3/t8-,10+/m1/s1
InChIKeyUXCOUWJMMURMEM-SCZZXKLOSA-N
XLogP3.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole (CID 58339741) is (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole is Cc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1.
What is the InChIKey of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is UXCOUWJMMURMEM-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14/h3-6,8,10-11H,1-2H3/t8-,10+/m1/s1.
What are the key properties of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole?
(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 258.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58339741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).