(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate

C18H15F3O4 — CID 59850427

IUPAC(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O4/c19-18(20,21)10-1-11-24-15-8-4-14(5-9-15)17(23)25-16-6-2-13(12-22)3-7-16/h2-9,12H,1,10-11H2
InChIKeyIHDSRZDNOSNPJO-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.44
Rot. Bonds7

About (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate

(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 59850427) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID59850427
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O4/c19-18(20,21)10-1-11-24-15-8-4-14(5-9-15)17(23)25-16-6-2-13(12-22)3-7-16/h2-9,12H,1,10-11H2
InChIKeyIHDSRZDNOSNPJO-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345604
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate (CID 59850427) is (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate is O=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is IHDSRZDNOSNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c19-18(20,21)10-1-11-24-15-8-4-14(5-9-15)17(23)25-16-6-2-13(12-22)3-7-16/h2-9,12H,1,10-11H2.
What are the key properties of (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate?
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 352.31 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 59850427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).