tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate

C23H19Cl2F3O4 — CID 67374938

IUPACtert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H19Cl2F3O4/c1-12-7-13(5-6-17(12)19(29)31-21(2,3)4)18-11-22(23(26,27)28,32-20(18)30)14-8-15(24)10-16(25)9-14/h5-11H,1-4H3
InChIKeyDBGQTTWQVFYEIP-UHFFFAOYSA-N
MW487.30 g/mol
LogP6.66
Rot. Bonds3

About tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate

tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate (PubChem CID 67374938) has the molecular formula C23H19Cl2F3O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate
PubChem CID67374938
Molecular FormulaC23H19Cl2F3O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Nametert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H19Cl2F3O4/c1-12-7-13(5-6-17(12)19(29)31-21(2,3)4)18-11-22(23(26,27)28,32-20(18)30)14-8-15(24)10-16(25)9-14/h5-11H,1-4H3
InChIKeyDBGQTTWQVFYEIP-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate (CID 67374938) is tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate?
The InChIKey is DBGQTTWQVFYEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3O4/c1-12-7-13(5-6-17(12)19(29)31-21(2,3)4)18-11-22(23(26,27)28,32-20(18)30)14-8-15(24)10-16(25)9-14/h5-11H,1-4H3.
What are the key properties of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate?
tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate has a molecular weight of 487.30 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate is sourced from PubChem (CID 67374938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).