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

C29H27Cl2NO5 — CID 58755325

IUPACmethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
SMILESCC1=C(C=CC(=C1)OCC2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C(C)C)OCC4=CC=C(C=C4)C(=O)OC
InChIInChI=1S/C29H27Cl2NO5/c1-17(2)28-22(27(32-37-28)26-23(30)6-5-7-24(26)31)16-35-21-12-13-25(18(3)14-21)36-15-19-8-10-20(11-9-19)29(33)34-4/h5-14,17H,15-16H2,1-4H3
InChIKeyODFLSIHAHOTJKE-UHFFFAOYSA-N
MW540.40 g/mol
LogP7.60
Rot. Bonds10

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

Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate (PubChem CID 58755325) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.40 g/mol. Its IUPAC name is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate.

Molecular Properties

Compound NameMethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
PubChem CID58755325
Molecular FormulaC29H27Cl2NO5
Molecular Weight540.40 g/mol
Exact Mass539.13
IUPAC Namemethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
SMILESCC1=C(C=CC(=C1)OCC2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C(C)C)OCC4=CC=C(C=C4)C(=O)OC
InChIInChI=1S/C29H27Cl2NO5/c1-17(2)28-22(27(32-37-28)26-23(30)6-5-7-24(26)31)16-35-21-12-13-25(18(3)14-21)36-15-19-8-10-20(11-9-19)29(33)34-4/h5-14,17H,15-16H2,1-4H3
InChIKeyODFLSIHAHOTJKE-UHFFFAOYSA-N
XLogP7.60
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity708

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.40
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate?
The IUPAC name of Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate (CID 58755325) is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate.
What is the SMILES notation for Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate?
The canonical SMILES for Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate is CC1=C(C=CC(=C1)OCC2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C(C)C)OCC4=CC=C(C=C4)C(=O)OC.
What is the InChIKey of Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate?
The InChIKey is ODFLSIHAHOTJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-17(2)28-22(27(32-37-28)26-23(30)6-5-7-24(26)31)16-35-21-12-13-25(18(3)14-21)36-15-19-8-10-20(11-9-19)29(33)34-4/h5-14,17H,15-16H2,1-4H3.
What are the key properties of Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate?
Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate has a molecular weight of 540.40 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate is sourced from PubChem (CID 58755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).