[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate

C27H31F3O5 — CID 91482458

IUPAC[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O5/c1-2-3-4-6-20-34-25(31)17-10-21-8-13-24(14-9-21)35-26(32)22-11-15-23(16-12-22)33-19-7-5-18-27(28,29)30/h8-17H,2-7,18-20H2,1H3
InChIKeyFDHITWKBJKKLJO-UHFFFAOYSA-N
MW492.53 g/mol
LogP7.15
Rot. Bonds14

About [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate

[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate (PubChem CID 91482458) has the molecular formula C27H31F3O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
PubChem CID91482458
Molecular FormulaC27H31F3O5
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O5/c1-2-3-4-6-20-34-25(31)17-10-21-8-13-24(14-9-21)35-26(32)22-11-15-23(16-12-22)33-19-7-5-18-27(28,29)30/h8-17H,2-7,18-20H2,1H3
InChIKeyFDHITWKBJKKLJO-UHFFFAOYSA-N
XLogP7.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 57.15
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-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918
[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91455951
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
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-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420

Frequently Asked Questions

What is the IUPAC name of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate?
The IUPAC name of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate (CID 91482458) is [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate.
What is the SMILES notation for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate?
The canonical SMILES for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate is CCCCCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate?
The InChIKey is FDHITWKBJKKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O5/c1-2-3-4-6-20-34-25(31)17-10-21-8-13-24(14-9-21)35-26(32)22-11-15-23(16-12-22)33-19-7-5-18-27(28,29)30/h8-17H,2-7,18-20H2,1H3.
What are the key properties of [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate?
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate has a molecular weight of 492.53 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate is sourced from PubChem (CID 91482458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).