tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid

C42H34Cl4F6O6 — CID 159591302

IUPACtert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)O.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H21Cl2F3O3.C19H13Cl2F3O3/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-10-4-11(2-3-16(10)17(25)26)12-8-18(27-9-12,19(22,23)24)13-5-14(20)7-15(21)6-13/h5-11H,12H2,1-4H3;2-8H,9H2,1H3,(H,25,26)
InChIKeyMKGUDXQGGXLWHV-UHFFFAOYSA-N
MW890.53 g/mol
LogP13.00
Rot. Bonds6

About tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid

tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid (PubChem CID 159591302) has the molecular formula C42H34Cl4F6O6 and a molecular weight of 890.53 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid
PubChem CID159591302
Molecular FormulaC42H34Cl4F6O6
Molecular Weight890.53 g/mol
Exact Mass888.10
IUPAC Nametert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)O.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H21Cl2F3O3.C19H13Cl2F3O3/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-10-4-11(2-3-16(10)17(25)26)12-8-18(27-9-12,19(22,23)24)13-5-14(20)7-15(21)6-13/h5-11H,12H2,1-4H3;2-8H,9H2,1H3,(H,25,26)
InChIKeyMKGUDXQGGXLWHV-UHFFFAOYSA-N
XLogP13.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.53
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
CID 158970040
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
CID 137058833
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58525734
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-quinolin-2-ylbenzamide
CID 53374115
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 123614261
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 53374004
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate
CID 67375724
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 67246689
tert-butyl 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]-2-methylbenzoate
CID 66664799
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-ethyl-2-methylpyridine-3-carboxamide
CID 53373886
tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 159149153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid?
The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid (CID 159591302) is tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid?
The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)O.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid?
The InChIKey is MKGUDXQGGXLWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3O3.C19H13Cl2F3O3/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-10-4-11(2-3-16(10)17(25)26)12-8-18(27-9-12,19(22,23)24)13-5-14(20)7-15(21)6-13/h5-11H,12H2,1-4H3;2-8H,9H2,1H3,(H,25,26).
What are the key properties of tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid?
tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid has a molecular weight of 890.53 g/mol, XLogP of 13.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 159591302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).