methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

C20H19Cl2NO3 — CID 58338612

IUPACmethyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2C)cc1C
InChIInChI=1S/C20H19Cl2NO3/c1-11-7-13(5-6-17(11)19(24)25-4)18-12(2)20(3,26-23-18)14-8-15(21)10-16(22)9-14/h5-10,12H,1-4H3
InChIKeyOTGQGVIHQGKIBL-UHFFFAOYSA-N
MW392.28 g/mol
LogP5.37
Rot. Bonds3

About methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 58338612) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID58338612
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Namemethyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2C)cc1C
InChIInChI=1S/C20H19Cl2NO3/c1-11-7-13(5-6-17(11)19(24)25-4)18-12(2)20(3,26-23-18)14-8-15(21)10-16(22)9-14/h5-10,12H,1-4H3
InChIKeyOTGQGVIHQGKIBL-UHFFFAOYSA-N
XLogP5.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 58338612) is methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2C)cc1C.
What is the InChIKey of methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is OTGQGVIHQGKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-11-7-13(5-6-17(11)19(24)25-4)18-12(2)20(3,26-23-18)14-8-15(21)10-16(22)9-14/h5-10,12H,1-4H3.
What are the key properties of methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?
methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 392.28 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dichlorophenyl)-4,5-dimethyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).