(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C20H17F3O5 — CID 59850420

IUPAC(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O5/c21-20(22,23)12-1-13-27-16-9-5-15(6-10-16)19(26)28-17-7-2-14(3-8-17)4-11-18(24)25/h2-11H,1,12-13H2,(H,24,25)/b11-4+
InChIKeyPTXMRQLIAQYLKJ-NYYWCZLTSA-N
MW394.35 g/mol
LogP4.72
Rot. Bonds8

About (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 59850420) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID59850420
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O5/c21-20(22,23)12-1-13-27-16-9-5-15(6-10-16)19(26)28-17-7-2-14(3-8-17)4-11-18(24)25/h2-11H,1,12-13H2,(H,24,25)/b11-4+
InChIKeyPTXMRQLIAQYLKJ-NYYWCZLTSA-N
XLogP4.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 59850420) is (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is PTXMRQLIAQYLKJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H17F3O5/c21-20(22,23)12-1-13-27-16-9-5-15(6-10-16)19(26)28-17-7-2-14(3-8-17)4-11-18(24)25/h2-11H,1,12-13H2,(H,24,25)/b11-4+.
What are the key properties of (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 394.35 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 59850420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).