2-benzylidene-1-(4-methylphenyl)heptan-1-one

C21H24O — CID 156784822

IUPAC2-benzylidene-1-(4-methylphenyl)heptan-1-one
SMILESCCCCCC(=Cc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O/c1-3-4-6-11-20(16-18-9-7-5-8-10-18)21(22)19-14-12-17(2)13-15-19/h5,7-10,12-16H,3-4,6,11H2,1-2H3
InChIKeyPGRYGZZXUJDLET-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.84
Rot. Bonds7

About 2-benzylidene-1-(4-methylphenyl)heptan-1-one

2-benzylidene-1-(4-methylphenyl)heptan-1-one (PubChem CID 156784822) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-benzylidene-1-(4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name2-benzylidene-1-(4-methylphenyl)heptan-1-one
PubChem CID156784822
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name2-benzylidene-1-(4-methylphenyl)heptan-1-one
SMILESCCCCCC(=Cc1ccccc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O/c1-3-4-6-11-20(16-18-9-7-5-8-10-18)21(22)19-14-12-17(2)13-15-19/h5,7-10,12-16H,3-4,6,11H2,1-2H3
InChIKeyPGRYGZZXUJDLET-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.84
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'}

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Related Compounds

2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
CID 162351581
(2E)-2-benzylideneheptanoic acid
CID 14318164
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
2-benzylideneicosanamide
CID 167436455
ethyl 2-benzylidenedecanoate
CID 70212022
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
(2E)-2-benzylidenehexanoic acid
CID 5354388
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
CID 23658634
(2Z)-2-benzylidenehexanoate
CID 21157937

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-1-(4-methylphenyl)heptan-1-one?
The IUPAC name of 2-benzylidene-1-(4-methylphenyl)heptan-1-one (CID 156784822) is 2-benzylidene-1-(4-methylphenyl)heptan-1-one.
What is the SMILES notation for 2-benzylidene-1-(4-methylphenyl)heptan-1-one?
The canonical SMILES for 2-benzylidene-1-(4-methylphenyl)heptan-1-one is CCCCCC(=Cc1ccccc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-benzylidene-1-(4-methylphenyl)heptan-1-one?
The InChIKey is PGRYGZZXUJDLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-3-4-6-11-20(16-18-9-7-5-8-10-18)21(22)19-14-12-17(2)13-15-19/h5,7-10,12-16H,3-4,6,11H2,1-2H3.
What are the key properties of 2-benzylidene-1-(4-methylphenyl)heptan-1-one?
2-benzylidene-1-(4-methylphenyl)heptan-1-one has a molecular weight of 292.42 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1-(4-methylphenyl)heptan-1-one is sourced from PubChem (CID 156784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).