ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate

C24H25F3O4 — CID 76774089

IUPACethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)Cc2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H25F3O4/c1-2-30-23(29)14-9-18-5-10-20(11-6-18)22(28)17-19-7-12-21(13-8-19)31-16-4-3-15-24(25,26)27/h5-14H,2-4,15-17H2,1H3
InChIKeyJTJWHIJRODFJJQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.80
Rot. Bonds11

About ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate

ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate (PubChem CID 76774089) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
PubChem CID76774089
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Nameethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)Cc2ccc(OCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H25F3O4/c1-2-30-23(29)14-9-18-5-10-20(11-6-18)22(28)17-19-7-12-21(13-8-19)31-16-4-3-15-24(25,26)27/h5-14H,2-4,15-17H2,1H3
InChIKeyJTJWHIJRODFJJQ-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-[4-[2-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]phenyl]prop-2-enoyloxy]hexyl 3,5-diamino-4-methylbenzoate
CID 123907767
[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-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate (CID 76774089) is ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(=O)Cc2ccc(OCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate?
The InChIKey is JTJWHIJRODFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-2-30-23(29)14-9-18-5-10-20(11-6-18)22(28)17-19-7-12-21(13-8-19)31-16-4-3-15-24(25,26)27/h5-14H,2-4,15-17H2,1H3.
What are the key properties of ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate?
ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate has a molecular weight of 434.45 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate is sourced from PubChem (CID 76774089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).