(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate

C20H17F3O5 — CID 175043297

IUPAC(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
SMILESC=CC(=O)Oc1ccccc1OC(=O)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C20H17F3O5/c1-2-18(24)27-16-6-3-4-7-17(16)28-19(25)14-8-10-15(11-9-14)26-13-5-12-20(21,22)23/h2-4,6-11H,1,5,12-13H2
InChIKeyBBRKDFVGXYDRQU-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.72
Rot. Bonds8

About (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate

(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 175043297) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID175043297
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
SMILESC=CC(=O)Oc1ccccc1OC(=O)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C20H17F3O5/c1-2-18(24)27-16-6-3-4-7-17(16)28-19(25)14-8-10-15(11-9-14)26-13-5-12-20(21,22)23/h2-4,6-11H,1,5,12-13H2
InChIKeyBBRKDFVGXYDRQU-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[2-[(2R,3R)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 21353439
[2-[(2S,3S)-1,2,3,4-tetrahydroxy-1,4,4-tris[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]butyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 54378440
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate (CID 175043297) is (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate is C=CC(=O)Oc1ccccc1OC(=O)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is BBRKDFVGXYDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5/c1-2-18(24)27-16-6-3-4-7-17(16)28-19(25)14-8-10-15(11-9-14)26-13-5-12-20(21,22)23/h2-4,6-11H,1,5,12-13H2.
What are the key properties of (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 394.35 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 175043297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).