[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C28H31F5O6 — CID 154967249

IUPAC[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCOCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F5O6/c1-36-18-4-2-3-5-19-38-25(34)16-9-21-7-12-24(13-8-21)39-26(35)22-10-14-23(15-11-22)37-20-6-17-27(29,30)28(31,32)33/h7-16H,2-6,17-20H2,1H3/b16-9+
InChIKeyAUCANLPEGXWSSC-CXUHLZMHSA-N
MW558.54 g/mol
LogP7.03
Rot. Bonds16

About [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 154967249) has the molecular formula C28H31F5O6 and a molecular weight of 558.54 g/mol. Its IUPAC name is [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID154967249
Molecular FormulaC28H31F5O6
Molecular Weight558.54 g/mol
Exact Mass558.20
IUPAC Name[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCOCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F5O6/c1-36-18-4-2-3-5-19-38-25(34)16-9-21-7-12-24(13-8-21)39-26(35)22-10-14-23(15-11-22)37-20-6-17-27(29,30)28(31,32)33/h7-16H,2-6,17-20H2,1H3/b16-9+
InChIKeyAUCANLPEGXWSSC-CXUHLZMHSA-N
XLogP7.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.03
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765
4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 154318664
[4-[(E)-3-(4-acetyloxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate;[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 161423550
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 89404480
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696072
[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
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 154967249) is [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is COCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is AUCANLPEGXWSSC-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H31F5O6/c1-36-18-4-2-3-5-19-38-25(34)16-9-21-7-12-24(13-8-21)39-26(35)22-10-14-23(15-11-22)37-20-6-17-27(29,30)28(31,32)33/h7-16H,2-6,17-20H2,1H3/b16-9+.
What are the key properties of [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 558.54 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 154967249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).