tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate

C24H25FO5 — CID 18348057

IUPACtert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FO5/c1-5-29-20(26)15-8-16-6-9-18(10-7-16)22(27)21(23(28)30-24(2,3)4)17-11-13-19(25)14-12-17/h6-15,21H,5H2,1-4H3/b15-8+
InChIKeySNLXTXVHRAUCHS-OVCLIPMQSA-N
MW412.46 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate

tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate (PubChem CID 18348057) has the molecular formula C24H25FO5 and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate
PubChem CID18348057
Molecular FormulaC24H25FO5
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FO5/c1-5-29-20(26)15-8-16-6-9-18(10-7-16)22(27)21(23(28)30-24(2,3)4)17-11-13-19(25)14-12-17/h6-15,21H,5H2,1-4H3/b15-8+
InChIKeySNLXTXVHRAUCHS-OVCLIPMQSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate (CID 18348057) is tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate is CCOC(=O)/C=C/c1ccc(C(=O)C(C(=O)OC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate?
The InChIKey is SNLXTXVHRAUCHS-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H25FO5/c1-5-29-20(26)15-8-16-6-9-18(10-7-16)22(27)21(23(28)30-24(2,3)4)17-11-13-19(25)14-12-17/h6-15,21H,5H2,1-4H3/b15-8+.
What are the key properties of tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate?
tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate has a molecular weight of 412.46 g/mol, XLogP of 4.71, 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]-2-(4-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 18348057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).