methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate

C21H19FO3 — CID 78156415

IUPACmethyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
SMILESC=CC(C(=O)c1ccccc1)C(C(=C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C21H19FO3/c1-4-18(20(23)16-8-6-5-7-9-16)19(14(2)21(24)25-3)15-10-12-17(22)13-11-15/h4-13,18-19H,1-2H2,3H3
InChIKeyDFPBENOKUCITTM-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.32
Rot. Bonds7

About methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate

methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate (PubChem CID 78156415) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate.

Molecular Properties

Compound Namemethyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
PubChem CID78156415
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
SMILESC=CC(C(=O)c1ccccc1)C(C(=C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C21H19FO3/c1-4-18(20(23)16-8-6-5-7-9-16)19(14(2)21(24)25-3)15-10-12-17(22)13-11-15/h4-13,18-19H,1-2H2,3H3
InChIKeyDFPBENOKUCITTM-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
CID 102598500
methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
CID 11407198
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-(4-fluorophenyl)but-3-enoate
CID 146844756
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
CID 58957333
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate?
The IUPAC name of methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate (CID 78156415) is methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate.
What is the SMILES notation for methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate?
The canonical SMILES for methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate is C=CC(C(=O)c1ccccc1)C(C(=C)C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate?
The InChIKey is DFPBENOKUCITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3/c1-4-18(20(23)16-8-6-5-7-9-16)19(14(2)21(24)25-3)15-10-12-17(22)13-11-15/h4-13,18-19H,1-2H2,3H3.
What are the key properties of methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate?
methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate has a molecular weight of 338.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate is sourced from PubChem (CID 78156415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).