(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one

C22H16O — CID 15203314

IUPAC(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one
SMILESC#CC1=CC=CC=C(/C=C/C(=O)/C=C/c2ccccc2C#C)C1
InChIInChI=1S/C22H16O/c1-3-18-9-5-6-10-19(17-18)13-15-22(23)16-14-21-12-8-7-11-20(21)4-2/h1-2,5-16H,17H2/b15-13+,16-14+
InChIKeyLMNVGLKJJYOOPV-WXUKJITCSA-N
MW296.37 g/mol
LogP4.25
Rot. Bonds4

About (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one (PubChem CID 15203314) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one
PubChem CID15203314
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one
SMILESC#CC1=CC=CC=C(/C=C/C(=O)/C=C/c2ccccc2C#C)C1
InChIInChI=1S/C22H16O/c1-3-18-9-5-6-10-19(17-18)13-15-22(23)16-14-21-12-8-7-11-20(21)4-2/h1-2,5-16H,17H2/b15-13+,16-14+
InChIKeyLMNVGLKJJYOOPV-WXUKJITCSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
CID 15190502
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
(1Z,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 6436784
1-ethynyl-2-[(E)-2-phenylethenyl]benzene
CID 12890898
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
2-ethynylbenzaldehyde;toluene
CID 174766357
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one (CID 15203314) is (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one is C#CC1=CC=CC=C(/C=C/C(=O)/C=C/c2ccccc2C#C)C1.
What is the InChIKey of (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one?
The InChIKey is LMNVGLKJJYOOPV-WXUKJITCSA-N. The full InChI is InChI=1S/C22H16O/c1-3-18-9-5-6-10-19(17-18)13-15-22(23)16-14-21-12-8-7-11-20(21)4-2/h1-2,5-16H,17H2/b15-13+,16-14+.
What are the key properties of (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one has a molecular weight of 296.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 15203314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).