tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate

C24H21F5O5 — CID 15485755

IUPACtert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C24H21F5O5/c1-5-33-14(30)11-8-12-6-9-13(10-7-12)22(31)16(23(32)34-24(2,3)4)15-17(25)19(27)21(29)20(28)18(15)26/h6-11,16H,5H2,1-4H3/b11-8+
InChIKeyJOZPHTFJLKPLJE-DHZHZOJOSA-N
MW484.42 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate

tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 15485755) has the molecular formula C24H21F5O5 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID15485755
Molecular FormulaC24H21F5O5
Molecular Weight484.42 g/mol
Exact Mass484.13
IUPAC Nametert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C24H21F5O5/c1-5-33-14(30)11-8-12-6-9-13(10-7-12)22(31)16(23(32)34-24(2,3)4)15-17(25)19(27)21(29)20(28)18(15)26/h6-11,16H,5H2,1-4H3/b11-8+
InChIKeyJOZPHTFJLKPLJE-DHZHZOJOSA-N
XLogP5.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 15485755) is tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate is CCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is JOZPHTFJLKPLJE-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H21F5O5/c1-5-33-14(30)11-8-12-6-9-13(10-7-12)22(31)16(23(32)34-24(2,3)4)15-17(25)19(27)21(29)20(28)18(15)26/h6-11,16H,5H2,1-4H3/b11-8+.
What are the key properties of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate?
tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 484.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 15485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).