propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate

C23H22F6O4 — CID 139710752

IUPACpropyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCOC(=O)c1ccc(C(c2ccc(C(=O)OCCC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F6O4/c1-3-13-32-19(30)15-5-9-17(10-6-15)21(22(24,25)26,23(27,28)29)18-11-7-16(8-12-18)20(31)33-14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyICIKGRWSKWRJRZ-UHFFFAOYSA-N
MW476.41 g/mol
LogP6.23
Rot. Bonds8

About propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate

propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139710752) has the molecular formula C23H22F6O4 and a molecular weight of 476.41 g/mol. Its IUPAC name is propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139710752
Molecular FormulaC23H22F6O4
Molecular Weight476.41 g/mol
Exact Mass476.14
IUPAC Namepropyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCOC(=O)c1ccc(C(c2ccc(C(=O)OCCC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H22F6O4/c1-3-13-32-19(30)15-5-9-17(10-6-15)21(22(24,25)26,23(27,28)29)18-11-7-16(8-12-18)20(31)33-14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyICIKGRWSKWRJRZ-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743594
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
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
potassium 4-propoxycarbonylphenolate
CID 23662516
propyl 4-butoxybenzoate
CID 43389566
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate (CID 139710752) is propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate is CCCOC(=O)c1ccc(C(c2ccc(C(=O)OCCC)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is ICIKGRWSKWRJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6O4/c1-3-13-32-19(30)15-5-9-17(10-6-15)21(22(24,25)26,23(27,28)29)18-11-7-16(8-12-18)20(31)33-14-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate?
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 476.41 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139710752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).