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

C27H24Cl2N2O4 — CID 69143691

IUPACmethyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C27H24Cl2N2O4/c1-16(2)26-21(25(31-35-26)24-22(28)5-4-6-23(24)29)15-34-20-13-11-19(12-14-20)30-18-9-7-17(8-10-18)27(32)33-3/h4-14,16,30H,15H2,1-3H3
InChIKeyRAMDOJFEXVTTCC-UHFFFAOYSA-N
MW511.41 g/mol
LogP7.88
Rot. Bonds8

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

methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate (PubChem CID 69143691) has the molecular formula C27H24Cl2N2O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
PubChem CID69143691
Molecular FormulaC27H24Cl2N2O4
Molecular Weight511.41 g/mol
Exact Mass510.11
IUPAC Namemethyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIInChI=1S/C27H24Cl2N2O4/c1-16(2)26-21(25(31-35-26)24-22(28)5-4-6-23(24)29)15-34-20-13-11-19(12-14-20)30-18-9-7-17(8-10-18)27(32)33-3/h4-14,16,30H,15H2,1-3H3
InChIKeyRAMDOJFEXVTTCC-UHFFFAOYSA-N
XLogP7.88
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
CID 58755325
CID 153394994
CID 153394994
methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 156757057
methyl 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoate
CID 58138480
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
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
methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
CID 68722093
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
[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]anilino]benzoate?
The IUPAC name of methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate (CID 69143691) is methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate.
What is the SMILES notation for methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate?
The canonical SMILES for methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate is COC(=O)c1ccc(Nc2ccc(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]anilino]benzoate?
The InChIKey is RAMDOJFEXVTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4/c1-16(2)26-21(25(31-35-26)24-22(28)5-4-6-23(24)29)15-34-20-13-11-19(12-14-20)30-18-9-7-17(8-10-18)27(32)33-3/h4-14,16,30H,15H2,1-3H3.
What are the key properties of methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate?
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate has a molecular weight of 511.41 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 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]anilino]benzoate is sourced from PubChem (CID 69143691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).