ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate

C22H22ClFO3 — CID 134950110

IUPACethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate
SMILESCCCC(C(=O)OCC)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFO3/c1-3-5-19(22(26)27-4-2)21(25)20(16-8-12-18(24)13-9-16)14-15-6-10-17(23)11-7-15/h6-14,19H,3-5H2,1-2H3/b20-14+
InChIKeyHXNBZJLSYBKXHY-XSFVSMFZSA-N
MW388.87 g/mol
LogP5.57
Rot. Bonds8

About ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate

ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate (PubChem CID 134950110) has the molecular formula C22H22ClFO3 and a molecular weight of 388.87 g/mol. Its IUPAC name is ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate
PubChem CID134950110
Molecular FormulaC22H22ClFO3
Molecular Weight388.87 g/mol
Exact Mass388.12
IUPAC Nameethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate
SMILESCCCC(C(=O)OCC)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFO3/c1-3-5-19(22(26)27-4-2)21(25)20(16-8-12-18(24)13-9-16)14-15-6-10-17(23)11-7-15/h6-14,19H,3-5H2,1-2H3/b20-14+
InChIKeyHXNBZJLSYBKXHY-XSFVSMFZSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
CID 101336
Ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate
CID 2742178
Ethyl 2-(4-chlorobenzyl)acetoacetate
CID 2757404
Methyl 4-(4-chlorophenyl)-4-oxo-2-phenylbutanoate
CID 233851
Methyl 4-(4-chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoate
CID 5108589
ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5345688
Ethyl 3-(4-chlorobenzyl)-1,4-dioxo-1,4-dihydro-2-naphthalenecarboxylate
CID 2841621
Methyl (4-chlorobenzoyl)acetate
CID 735885
Methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate
CID 5133352
[(E)-2-(4-chlorobenzoyl)-3-(4-chlorophenyl)prop-2-enyl] acetate
CID 76313612
[(E)-2-benzoyl-3-(4-chlorophenyl)prop-2-enyl] acetate
CID 76317107
[(Z)-2-(4-chlorobenzoyl)-3-(4-chlorophenyl)prop-2-enyl] acetate
CID 76320828

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate?
The IUPAC name of ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate (CID 134950110) is ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate.
What is the SMILES notation for ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate?
The canonical SMILES for ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate is CCCC(C(=O)OCC)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate?
The InChIKey is HXNBZJLSYBKXHY-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H22ClFO3/c1-3-5-19(22(26)27-4-2)21(25)20(16-8-12-18(24)13-9-16)14-15-6-10-17(23)11-7-15/h6-14,19H,3-5H2,1-2H3/b20-14+.
What are the key properties of ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate?
ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate has a molecular weight of 388.87 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-3-oxo-2-propylpent-4-enoate is sourced from PubChem (CID 134950110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).