(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate

C24H25FO2 — CID 54051826

IUPAC(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate
SMILESC#CC(OC(=O)C(c1ccc(F)cc1)C(C)C)C(C)=CCc1ccccc1
InChIInChI=1S/C24H25FO2/c1-5-22(18(4)11-12-19-9-7-6-8-10-19)27-24(26)23(17(2)3)20-13-15-21(25)16-14-20/h1,6-11,13-17,22-23H,12H2,2-4H3
InChIKeyLTKOQMSRVDMDRA-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.30
Rot. Bonds7

About (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate

(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate (PubChem CID 54051826) has the molecular formula C24H25FO2 and a molecular weight of 364.46 g/mol. Its IUPAC name is (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate
PubChem CID54051826
Molecular FormulaC24H25FO2
Molecular Weight364.46 g/mol
Exact Mass364.18
IUPAC Name(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate
SMILESC#CC(OC(=O)C(c1ccc(F)cc1)C(C)C)C(C)=CCc1ccccc1
InChIInChI=1S/C24H25FO2/c1-5-22(18(4)11-12-19-9-7-6-8-10-19)27-24(26)23(17(2)3)20-13-15-21(25)16-14-20/h1,6-11,13-17,22-23H,12H2,2-4H3
InChIKeyLTKOQMSRVDMDRA-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-methyl-6-phenylhex-4-en-1-yn-3-yl] 2-(4-fluorophenyl)-3-methylbutanoate
CID 12817936
4-methyloct-4-en-1,7-diyn-3-yl 2-(1-benzofuran-2-yl)-3-methylbutanoate
CID 54198275
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
3-(4-phenylbut-2-en-2-yloxy)but-2-enylbenzene
CID 141019817
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
CID 20571394
(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
[(E)-6,7-dihydroxy-3,6-dimethyl-1-phenylhept-2-en-4-yl] acetate
CID 15321599
2-(4-fluorophenyl)-4-methyl-3-(phenylmethoxymethyl)-1-piperidin-1-ylpentan-1-one
CID 68957934
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide
CID 2713141

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate?
The IUPAC name of (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate (CID 54051826) is (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate is C#CC(OC(=O)C(c1ccc(F)cc1)C(C)C)C(C)=CCc1ccccc1.
What is the InChIKey of (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate?
The InChIKey is LTKOQMSRVDMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO2/c1-5-22(18(4)11-12-19-9-7-6-8-10-19)27-24(26)23(17(2)3)20-13-15-21(25)16-14-20/h1,6-11,13-17,22-23H,12H2,2-4H3.
What are the key properties of (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate?
(4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate has a molecular weight of 364.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-phenylhex-4-en-1-yn-3-yl) 2-(4-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54051826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).