ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate

C16H18FNO3 — CID 5367039

IUPACethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C(F)=C\N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H18FNO3/c1-4-21-16(20)14(10-13(17)11-18(2)3)15(19)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-11-,14-10-
InChIKeyFHUJHBQVUVPCNM-QFCYPFEVSA-N
MW291.32 g/mol
LogP2.73
Rot. Bonds6

About ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate

ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate (PubChem CID 5367039) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate
PubChem CID5367039
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nameethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C(F)=C\N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H18FNO3/c1-4-21-16(20)14(10-13(17)11-18(2)3)15(19)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-11-,14-10-
InChIKeyFHUJHBQVUVPCNM-QFCYPFEVSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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[(E)-2-benzoyl-3-phenylprop-2-enyl] acetate
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[(E)-2-benzoyl-3-(2-fluorophenyl)prop-2-enyl] acetate
CID 76331710
[(E)-2-benzoyl-3-(4-fluorophenyl)prop-2-enyl] acetate
CID 76335313
[(Z)-2-benzoyl-3-(2-fluorophenyl)prop-2-enyl] acetate
CID 118736205
[(E)-2-benzoyl-4-ethylhex-2-enyl] acetate
CID 76317106
[(E)-2-benzoyl-3-cyclohexylprop-2-enyl] acetate
CID 76320825
ethyl (Z)-3-(dimethylamino)-2-(2,4,5-trifluorobenzoyl)acrylate
CID 15675730
(Z)-Ethyl 2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)acrylate
CID 53470791

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate (CID 5367039) is ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate is CCOC(=O)/C(=C\C(F)=C\N(C)C)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate?
The InChIKey is FHUJHBQVUVPCNM-QFCYPFEVSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-4-21-16(20)14(10-13(17)11-18(2)3)15(19)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b13-11-,14-10-.
What are the key properties of ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate?
ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate has a molecular weight of 291.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-2-benzoyl-5-(dimethylamino)-4-fluoropenta-2,4-dienoate is sourced from PubChem (CID 5367039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).