3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one

C16H14O — CID 123267826

IUPAC3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1=CCC=CC=C1)c1ccccc1
InChIInChI=1S/C16H14O/c17-16(15-10-6-3-7-11-15)13-12-14-8-4-1-2-5-9-14/h1-4,6-13H,5H2
InChIKeyFFYLTVKCMZLTSF-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.87
Rot. Bonds3

About 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one

3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one (PubChem CID 123267826) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
PubChem CID123267826
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1=CCC=CC=C1)c1ccccc1
InChIInChI=1S/C16H14O/c17-16(15-10-6-3-7-11-15)13-12-14-8-4-1-2-5-9-14/h1-4,6-13H,5H2
InChIKeyFFYLTVKCMZLTSF-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174601485
3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 174580102
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
2-cyclohepta-1,4,6-trien-1-yl-2-phenylpropanoic acid
CID 142840576

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one (CID 123267826) is 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one is O=C(C=CC1=CCC=CC=C1)c1ccccc1.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one?
The InChIKey is FFYLTVKCMZLTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O/c17-16(15-10-6-3-7-11-15)13-12-14-8-4-1-2-5-9-14/h1-4,6-13H,5H2.
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one?
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one has a molecular weight of 222.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 123267826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).