(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one

C14H13BrO — CID 142152358

IUPAC(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
SMILESC=C/C(C(=O)c1ccccc1)=C(Br)\C=C/C
InChIInChI=1S/C14H13BrO/c1-3-8-13(15)12(4-2)14(16)11-9-6-5-7-10-11/h3-10H,2H2,1H3/b8-3-,13-12-
InChIKeyLJQOGIGNIZEIAO-VWFKJLBHSA-N
MW277.16 g/mol
LogP4.28
Rot. Bonds4

About (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one

(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one (PubChem CID 142152358) has the molecular formula C14H13BrO and a molecular weight of 277.16 g/mol. Its IUPAC name is (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
PubChem CID142152358
Molecular FormulaC14H13BrO
Molecular Weight277.16 g/mol
Exact Mass276.01
IUPAC Name(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
SMILESC=C/C(C(=O)c1ccccc1)=C(Br)\C=C/C
InChIInChI=1S/C14H13BrO/c1-3-8-13(15)12(4-2)14(16)11-9-6-5-7-10-11/h3-10H,2H2,1H3/b8-3-,13-12-
InChIKeyLJQOGIGNIZEIAO-VWFKJLBHSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-bromo-2-phenylpenta-2,4-dienoic acid
CID 154309812
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746
(E)-3-benzhydrylidenehex-4-en-2-one
CID 101384989
(2E,4E,5Z)-4-ethylidene-1-phenylhepta-2,5-dien-1-one
CID 143297607
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one (CID 142152358) is (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one is C=C/C(C(=O)c1ccccc1)=C(Br)\C=C/C.
What is the InChIKey of (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one?
The InChIKey is LJQOGIGNIZEIAO-VWFKJLBHSA-N. The full InChI is InChI=1S/C14H13BrO/c1-3-8-13(15)12(4-2)14(16)11-9-6-5-7-10-11/h3-10H,2H2,1H3/b8-3-,13-12-.
What are the key properties of (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one?
(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one has a molecular weight of 277.16 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one is sourced from PubChem (CID 142152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).