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

C24H21F7O5 — CID 130286891

IUPAC[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
SMILESCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F7O5/c1-2-34-20(32)13-6-16-4-9-19(10-5-16)36-21(33)17-7-11-18(12-8-17)35-15-3-14-22(25,26)23(27,28)24(29,30)31/h4-13H,2-3,14-15H2,1H3/b13-6+
InChIKeyKEEZNBGJDUAIQR-AWNIVKPZSA-N
MW522.41 g/mol
LogP6.47
Rot. Bonds11

About [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-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate (PubChem CID 130286891) has the molecular formula C24H21F7O5 and a molecular weight of 522.41 g/mol. Its IUPAC name is [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
PubChem CID130286891
Molecular FormulaC24H21F7O5
Molecular Weight522.41 g/mol
Exact Mass522.13
IUPAC Name[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
SMILESCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F7O5/c1-2-34-20(32)13-6-16-4-9-19(10-5-16)36-21(33)17-7-11-18(12-8-17)35-15-3-14-22(25,26)23(27,28)24(29,30)31/h4-13H,2-3,14-15H2,1H3/b13-6+
InChIKeyKEEZNBGJDUAIQR-AWNIVKPZSA-N
XLogP6.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 56.47
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[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)-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-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91455951
[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
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate?
The IUPAC name of [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate (CID 130286891) is [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate?
The canonical SMILES for [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate is CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate?
The InChIKey is KEEZNBGJDUAIQR-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H21F7O5/c1-2-34-20(32)13-6-16-4-9-19(10-5-16)36-21(33)17-7-11-18(12-8-17)35-15-3-14-22(25,26)23(27,28)24(29,30)31/h4-13H,2-3,14-15H2,1H3/b13-6+.
What are the key properties of [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-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate has a molecular weight of 522.41 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate is sourced from PubChem (CID 130286891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).