methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate

C34H33Cl4F5NO5+ — CID 90684979

IUPACmethyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=[N+](CCCC(OC)(c3cc(Cl)cc(Cl)c3)C(C)(F)F)OC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C(C)O)cc1C
InChIInChI=1S/C34H33Cl4F5NO5/c1-18-11-20(7-8-27(18)30(46)47-4)29-28(19(2)45)33(34(41,42)43,22-14-25(37)17-26(38)15-22)49-44(29)10-6-9-32(48-5,31(3,39)40)21-12-23(35)16-24(36)13-21/h7-8,11-17,19,28,45H,6,9-10H2,1-5H3/q+1
InChIKeyDFUCNLQNJJGSAY-UHFFFAOYSA-N
MW772.44 g/mol
LogP9.57
Rot. Bonds11

About methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate

methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate (PubChem CID 90684979) has the molecular formula C34H33Cl4F5NO5+ and a molecular weight of 772.44 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate
PubChem CID90684979
Molecular FormulaC34H33Cl4F5NO5+
Molecular Weight772.44 g/mol
Exact Mass770.10
IUPAC Namemethyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2=[N+](CCCC(OC)(c3cc(Cl)cc(Cl)c3)C(C)(F)F)OC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C(C)O)cc1C
InChIInChI=1S/C34H33Cl4F5NO5/c1-18-11-20(7-8-27(18)30(46)47-4)29-28(19(2)45)33(34(41,42)43,22-14-25(37)17-26(38)15-22)49-44(29)10-6-9-32(48-5,31(3,39)40)21-12-23(35)16-24(36)13-21/h7-8,11-17,19,28,45H,6,9-10H2,1-5H3/q+1
InChIKeyDFUCNLQNJJGSAY-UHFFFAOYSA-N
XLogP9.57
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.44
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate (CID 90684979) is methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate is COC(=O)c1ccc(C2=[N+](CCCC(OC)(c3cc(Cl)cc(Cl)c3)C(C)(F)F)OC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2C(C)O)cc1C.
What is the InChIKey of methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate?
The InChIKey is DFUCNLQNJJGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl4F5NO5/c1-18-11-20(7-8-27(18)30(46)47-4)29-28(19(2)45)33(34(41,42)43,22-14-25(37)17-26(38)15-22)49-44(29)10-6-9-32(48-5,31(3,39)40)21-12-23(35)16-24(36)13-21/h7-8,11-17,19,28,45H,6,9-10H2,1-5H3/q+1.
What are the key properties of methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate?
methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate has a molecular weight of 772.44 g/mol, XLogP of 9.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate is sourced from PubChem (CID 90684979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).