[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate

C21H29F3O4 — CID 129118587

IUPAC[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(CC)(CC)OC(C)(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-8-20(9-2,28-18(5,6)19(7,26)21(22,23)24)15-12-10-11-13-16(15)27-17(25)14(3)4/h10-13,26H,3,8-9H2,1-2,4-7H3
InChIKeyKUDJSJXUXDUEII-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.29
Rot. Bonds8

About [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate

[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 129118587) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
PubChem CID129118587
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(CC)(CC)OC(C)(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C21H29F3O4/c1-8-20(9-2,28-18(5,6)19(7,26)21(22,23)24)15-12-10-11-13-16(15)27-17(25)14(3)4/h10-13,26H,3,8-9H2,1-2,4-7H3
InChIKeyKUDJSJXUXDUEII-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
CID 175103447
[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
CID 70386256
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoylperoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-eneperoxoate
CID 159991039
1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22011551
[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)cyclopentyl]phenyl] 2-methylprop-2-enoate
CID 129118522
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
CID 123184057
CID 123184057
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate (CID 129118587) is [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccccc1C(CC)(CC)OC(C)(C)C(C)(O)C(F)(F)F.
What is the InChIKey of [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KUDJSJXUXDUEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-8-20(9-2,28-18(5,6)19(7,26)21(22,23)24)15-12-10-11-13-16(15)27-17(25)14(3)4/h10-13,26H,3,8-9H2,1-2,4-7H3.
What are the key properties of [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate?
[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).