(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one

C21H20O — CID 135078979

IUPAC(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
SMILESCc1ccc(C#CCCC/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O/c1-18-14-16-19(17-15-18)10-6-3-2-4-9-13-21(22)20-11-7-5-8-12-20/h5,7-9,11-17H,2-4H2,1H3/b13-9+
InChIKeyVFMFTQLPBMUXPC-UKTHLTGXSA-N
MW288.39 g/mol
LogP4.96
Rot. Bonds5

About (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one

(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one (PubChem CID 135078979) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one.

Molecular Properties

Compound Name(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
PubChem CID135078979
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
SMILESCc1ccc(C#CCCC/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O/c1-18-14-16-19(17-15-18)10-6-3-2-4-9-13-21(22)20-11-7-5-8-12-20/h5,7-9,11-17H,2-4H2,1H3/b13-9+
InChIKeyVFMFTQLPBMUXPC-UKTHLTGXSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-8-(4-acetylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135079243
N-[5-(4-methylphenyl)pent-4-ynyl]benzamide
CID 102443613
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833
(Z)-1-phenylpent-2-en-1-one
CID 91998885
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313
(E)-1-phenyldec-2-en-4-yn-1-one
CID 45112533
methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate
CID 102081556
1-phenyldeca-2,7,9-trien-1-one
CID 71347729
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476

Frequently Asked Questions

What is the IUPAC name of (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one?
The IUPAC name of (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one (CID 135078979) is (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one.
What is the SMILES notation for (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one?
The canonical SMILES for (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one is Cc1ccc(C#CCCC/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one?
The InChIKey is VFMFTQLPBMUXPC-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H20O/c1-18-14-16-19(17-15-18)10-6-3-2-4-9-13-21(22)20-11-7-5-8-12-20/h5,7-9,11-17H,2-4H2,1H3/b13-9+.
What are the key properties of (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one?
(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one has a molecular weight of 288.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one is sourced from PubChem (CID 135078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).