[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate

C28H33F3O7 — CID 91455951

IUPAC[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
SMILESCCOCCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O7/c1-2-34-18-19-35-20-21-37-26(32)15-8-22-6-11-25(12-7-22)38-27(33)23-9-13-24(14-10-23)36-17-5-3-4-16-28(29,30)31/h6-15H,2-5,16-21H2,1H3
InChIKeyWVVQFNROEVGQDN-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.02
Rot. Bonds17

About [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate

[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate (PubChem CID 91455951) has the molecular formula C28H33F3O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate.

Molecular Properties

Compound Name[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
PubChem CID91455951
Molecular FormulaC28H33F3O7
Molecular Weight538.56 g/mol
Exact Mass538.22
IUPAC Name[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
SMILESCCOCCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O7/c1-2-34-18-19-35-20-21-37-26(32)15-8-22-6-11-25(12-7-22)38-27(33)23-9-13-24(14-10-23)36-17-5-3-4-16-28(29,30)31/h6-15H,2-5,16-21H2,1H3
InChIKeyWVVQFNROEVGQDN-UHFFFAOYSA-N
XLogP6.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The IUPAC name of [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate (CID 91455951) is [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate.
What is the SMILES notation for [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The canonical SMILES for [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate is CCOCCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The InChIKey is WVVQFNROEVGQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O7/c1-2-34-18-19-35-20-21-37-26(32)15-8-22-6-11-25(12-7-22)38-27(33)23-9-13-24(14-10-23)36-17-5-3-4-16-28(29,30)31/h6-15H,2-5,16-21H2,1H3.
What are the key properties of [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate has a molecular weight of 538.56 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate is sourced from PubChem (CID 91455951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).