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

C26H29F3O6 — CID 91803918

IUPAC[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
SMILESCCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H29F3O6/c1-2-32-18-19-34-24(30)15-8-20-6-11-23(12-7-20)35-25(31)21-9-13-22(14-10-21)33-17-5-3-4-16-26(27,28)29/h6-15H,2-5,16-19H2,1H3
InChIKeyOUZKEUYUSYXOHM-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.00
Rot. Bonds14

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

[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate (PubChem CID 91803918) has the molecular formula C26H29F3O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate.

Molecular Properties

Compound Name[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
PubChem CID91803918
Molecular FormulaC26H29F3O6
Molecular Weight494.51 g/mol
Exact Mass494.19
IUPAC Name[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
SMILESCCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H29F3O6/c1-2-32-18-19-34-24(30)15-8-20-6-11-23(12-7-20)35-25(31)21-9-13-22(14-10-21)33-17-5-3-4-16-26(27,28)29/h6-15H,2-5,16-19H2,1H3
InChIKeyOUZKEUYUSYXOHM-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91455951
[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
ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
CID 76774089

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The IUPAC name of [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate (CID 91803918) is [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate.
What is the SMILES notation for [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The canonical SMILES for [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate is CCOCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
The InChIKey is OUZKEUYUSYXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O6/c1-2-32-18-19-34-24(30)15-8-20-6-11-23(12-7-20)35-25(31)21-9-13-22(14-10-21)33-17-5-3-4-16-26(27,28)29/h6-15H,2-5,16-19H2,1H3.
What are the key properties of [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate?
[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate has a molecular weight of 494.51 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate is sourced from PubChem (CID 91803918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).