methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate

C21H19Cl2NO4 — CID 146302376

IUPACmethyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)c1
InChIInChI=1S/C21H19Cl2NO4/c1-12(2)20-15(11-27-14-7-4-6-13(10-14)21(25)26-3)19(24-28-20)18-16(22)8-5-9-17(18)23/h4-10,12H,11H2,1-3H3
InChIKeyLZAMWZYSBPTIRS-UHFFFAOYSA-N
MW420.29 g/mol
LogP6.14
Rot. Bonds6

About methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate

methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate (PubChem CID 146302376) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate
PubChem CID146302376
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Namemethyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)c1
InChIInChI=1S/C21H19Cl2NO4/c1-12(2)20-15(11-27-14-7-4-6-13(10-14)21(25)26-3)19(24-28-20)18-16(22)8-5-9-17(18)23/h4-10,12H,11H2,1-3H3
InChIKeyLZAMWZYSBPTIRS-UHFFFAOYSA-N
XLogP6.14
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate (CID 146302376) is methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)c1.
What is the InChIKey of methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate?
The InChIKey is LZAMWZYSBPTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-12(2)20-15(11-27-14-7-4-6-13(10-14)21(25)26-3)19(24-28-20)18-16(22)8-5-9-17(18)23/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate?
methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate has a molecular weight of 420.29 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 146302376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).