2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate

C27H30F6O4 — CID 170068358

IUPAC2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(C(c2ccc(C(=O)OC(C)(C)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H30F6O4/c1-7-23(3,4)36-21(34)17-9-13-19(14-10-17)25(26(28,29)30,27(31,32)33)20-15-11-18(12-16-20)22(35)37-24(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyNYMQXOLNHRIJAH-UHFFFAOYSA-N
MW532.52 g/mol
LogP7.79
Rot. Bonds8

About 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate

2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate (PubChem CID 170068358) has the molecular formula C27H30F6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
PubChem CID170068358
Molecular FormulaC27H30F6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(C(c2ccc(C(=O)OC(C)(C)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H30F6O4/c1-7-23(3,4)36-21(34)17-9-13-19(14-10-17)25(26(28,29)30,27(31,32)33)20-15-11-18(12-16-20)22(35)37-24(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyNYMQXOLNHRIJAH-UHFFFAOYSA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
CID 89190420
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
CID 89190479
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743594
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate?
The IUPAC name of 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate (CID 170068358) is 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate is CCC(C)(C)OC(=O)c1ccc(C(c2ccc(C(=O)OC(C)(C)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate?
The InChIKey is NYMQXOLNHRIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O4/c1-7-23(3,4)36-21(34)17-9-13-19(14-10-17)25(26(28,29)30,27(31,32)33)20-15-11-18(12-16-20)22(35)37-24(5,6)8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate?
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate has a molecular weight of 532.52 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate is sourced from PubChem (CID 170068358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).