methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate

C24H22Cl2F3NO5 — CID 53371508

IUPACmethyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate
SMILESCOC(=O)N1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C=C1c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H22Cl2F3NO5/c1-13-8-14(6-7-18(13)20(31)34-22(2,3)4)19-12-23(24(27,28)29,35-30(19)21(32)33-5)15-9-16(25)11-17(26)10-15/h6-12H,1-5H3
InChIKeyBBCKAFDNNJCFSX-UHFFFAOYSA-N
MW532.34 g/mol
LogP7.07
Rot. Bonds3

About methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate

methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate (PubChem CID 53371508) has the molecular formula C24H22Cl2F3NO5 and a molecular weight of 532.34 g/mol. Its IUPAC name is methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate
PubChem CID53371508
Molecular FormulaC24H22Cl2F3NO5
Molecular Weight532.34 g/mol
Exact Mass531.08
IUPAC Namemethyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate
SMILESCOC(=O)N1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C=C1c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H22Cl2F3NO5/c1-13-8-14(6-7-18(13)20(31)34-22(2,3)4)19-12-23(24(27,28)29,35-30(19)21(32)33-5)15-9-16(25)11-17(26)10-15/h6-12H,1-5H3
InChIKeyBBCKAFDNNJCFSX-UHFFFAOYSA-N
XLogP7.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.34
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate?
The IUPAC name of methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate (CID 53371508) is methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate.
What is the SMILES notation for methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate?
The canonical SMILES for methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate is COC(=O)N1OC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C=C1c1ccc(C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate?
The InChIKey is BBCKAFDNNJCFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3NO5/c1-13-8-14(6-7-18(13)20(31)34-22(2,3)4)19-12-23(24(27,28)29,35-30(19)21(32)33-5)15-9-16(25)11-17(26)10-15/h6-12H,1-5H3.
What are the key properties of methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate?
methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate has a molecular weight of 532.34 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate is sourced from PubChem (CID 53371508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).