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

C28H25Cl2NO5 — CID 155525365

IUPACmethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)5-4-6-24(25)30)16-35-20-11-7-18(8-12-20)15-34-21-13-9-19(10-14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3
InChIKeyXOZZQUWFCCNCSC-UHFFFAOYSA-N
MW526.42 g/mol
LogP7.72
Rot. Bonds9

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

methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate (PubChem CID 155525365) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate
PubChem CID155525365
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Namemethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)5-4-6-24(25)30)16-35-20-11-7-18(8-12-20)15-34-21-13-9-19(10-14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3
InChIKeyXOZZQUWFCCNCSC-UHFFFAOYSA-N
XLogP7.72
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate 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 methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate?
The IUPAC name of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate (CID 155525365) is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate?
The InChIKey is XOZZQUWFCCNCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)5-4-6-24(25)30)16-35-20-11-7-18(8-12-20)15-34-21-13-9-19(10-14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3.
What are the key properties of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate?
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoate has a molecular weight of 526.42 g/mol, XLogP of 7.72, 9 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]phenyl]methoxy]benzoate is sourced from PubChem (CID 155525365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).