1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one

C30H28O4 — CID 173138754

IUPAC1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one
SMILESO=C(C=CC=CC=Cc1ccccc1)C1CO1.O=C(C=CC=CC=Cc1ccccc1)C1CO1
InChIInChI=1S/2C15H14O2/c2*16-14(15-12-17-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h2*1-11,15H,12H2
InChIKeyMMLAUKMUMXBKPF-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.56
Rot. Bonds10

About 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one

1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one (PubChem CID 173138754) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one
PubChem CID173138754
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one
SMILESO=C(C=CC=CC=Cc1ccccc1)C1CO1.O=C(C=CC=CC=Cc1ccccc1)C1CO1
InChIInChI=1S/2C15H14O2/c2*16-14(15-12-17-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h2*1-11,15H,12H2
InChIKeyMMLAUKMUMXBKPF-UHFFFAOYSA-N
XLogP5.56
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 21176370
(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one
CID 10399475
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
4-phenylbuta-1,3-dienylbenzene
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CID 139179602

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one?
The IUPAC name of 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one (CID 173138754) is 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one.
What is the SMILES notation for 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one?
The canonical SMILES for 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one is O=C(C=CC=CC=Cc1ccccc1)C1CO1.O=C(C=CC=CC=Cc1ccccc1)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one?
The InChIKey is MMLAUKMUMXBKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14O2/c2*16-14(15-12-17-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h2*1-11,15H,12H2.
What are the key properties of 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one?
1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one has a molecular weight of 452.55 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)-7-phenylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 173138754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).