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
SMILESCOC(=O)c1ccc(COc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2C)cc1
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
MW540.44 g/mol
LogP8.02
Rot. Bonds9

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 540.44 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 Weight540.44 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
SMILESCOC(=O)c1ccc(COc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2C)cc1
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
XLogP8.02
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 58.02
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]-2-methylphenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
methyl 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate
CID 58138480
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
methyl 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoate
CID 58138535
CID 153394994
CID 153394994
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
[3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate;methyl 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoate
CID 161118862

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 COC(=O)c1ccc(COc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2C)cc1.
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 540.44 g/mol, XLogP of 8.02, 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]-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).