[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate

C37H34F6O4 — CID 89190479

IUPAC[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
SMILESCCC(C)OC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(c4ccc(C(C)(C)C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H34F6O4/c1-6-23(2)46-32(44)26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(45)47-31-21-19-30(20-22-31)35(36(38,39)40,37(41,42)43)29-17-15-28(16-18-29)34(3,4)5/h7-23H,6H2,1-5H3
InChIKeyWGYGXBFUIQJGAX-UHFFFAOYSA-N
MW656.66 g/mol
LogP10.24
Rot. Bonds8

About [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate

[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate (PubChem CID 89190479) has the molecular formula C37H34F6O4 and a molecular weight of 656.66 g/mol. Its IUPAC name is [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate.

Molecular Properties

Compound Name[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
PubChem CID89190479
Molecular FormulaC37H34F6O4
Molecular Weight656.66 g/mol
Exact Mass656.24
IUPAC Name[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
SMILESCCC(C)OC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(c4ccc(C(C)(C)C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H34F6O4/c1-6-23(2)46-32(44)26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(45)47-31-21-19-30(20-22-31)35(36(38,39)40,37(41,42)43)29-17-15-28(16-18-29)34(3,4)5/h7-23H,6H2,1-5H3
InChIKeyWGYGXBFUIQJGAX-UHFFFAOYSA-N
XLogP10.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate?
The IUPAC name of [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate (CID 89190479) is [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate.
What is the SMILES notation for [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate?
The canonical SMILES for [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate is CCC(C)OC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(c4ccc(C(C)(C)C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate?
The InChIKey is WGYGXBFUIQJGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6O4/c1-6-23(2)46-32(44)26-11-7-24(8-12-26)25-9-13-27(14-10-25)33(45)47-31-21-19-30(20-22-31)35(36(38,39)40,37(41,42)43)29-17-15-28(16-18-29)34(3,4)5/h7-23H,6H2,1-5H3.
What are the key properties of [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate?
[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate has a molecular weight of 656.66 g/mol, XLogP of 10.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate is sourced from PubChem (CID 89190479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).