hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate

C19H25FO3 — CID 141184903

IUPAChexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCCCCCOC(=O)C(=Cc1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C19H25FO3/c1-4-5-6-7-12-23-19(22)17(18(21)14(2)3)13-15-8-10-16(20)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3
InChIKeyTUBILDVQUXEVJH-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.56
Rot. Bonds9

About hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate

hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate (PubChem CID 141184903) has the molecular formula C19H25FO3 and a molecular weight of 320.40 g/mol. Its IUPAC name is hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namehexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
PubChem CID141184903
Molecular FormulaC19H25FO3
Molecular Weight320.40 g/mol
Exact Mass320.18
IUPAC Namehexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
SMILESCCCCCCOC(=O)C(=Cc1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C19H25FO3/c1-4-5-6-7-12-23-19(22)17(18(21)14(2)3)13-15-8-10-16(20)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3
InChIKeyTUBILDVQUXEVJH-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
CID 21245106
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
CID 59768697
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 70596380
dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
CID 22165577
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The IUPAC name of hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate (CID 141184903) is hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate.
What is the SMILES notation for hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The canonical SMILES for hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate is CCCCCCOC(=O)C(=Cc1ccc(F)cc1)C(=O)C(C)C.
What is the InChIKey of hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
The InChIKey is TUBILDVQUXEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO3/c1-4-5-6-7-12-23-19(22)17(18(21)14(2)3)13-15-8-10-16(20)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3.
What are the key properties of hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate?
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate has a molecular weight of 320.40 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 141184903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).