[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone

C16H16N2O — CID 135224329

IUPAC[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone
SMILESC/C=C\C(=C/C)c1ncc(C(=O)c2ccccc2)[nH]1
InChIInChI=1S/C16H16N2O/c1-3-8-12(4-2)16-17-11-14(18-16)15(19)13-9-6-5-7-10-13/h3-11H,1-2H3,(H,17,18)/b8-3-,12-4+
InChIKeyAVSJIUKUSIJUFB-KNZHWYAJSA-N
MW252.32 g/mol
LogP3.62
Rot. Bonds4

About [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone

[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone (PubChem CID 135224329) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone
PubChem CID135224329
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone
SMILESC/C=C\C(=C/C)c1ncc(C(=O)c2ccccc2)[nH]1
InChIInChI=1S/C16H16N2O/c1-3-8-12(4-2)16-17-11-14(18-16)15(19)13-9-6-5-7-10-13/h3-11H,1-2H3,(H,17,18)/b8-3-,12-4+
InChIKeyAVSJIUKUSIJUFB-KNZHWYAJSA-N
XLogP3.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-3-phenylhexa-2,4-dienoic acid
CID 10397589
5-benzoyl-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 59803090
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-indole
CID 155367147
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-6-phenyl-1,3,5-triazine
CID 144875855
(3Z,6Z)-1-phenyl-3-[(Z)-prop-1-enyl]octa-3,6-dien-1-one
CID 143164672
(E)-N-(2-benzoylphenyl)but-2-enamide
CID 20555207
diphenylmethanone;gold
CID 174931146

Frequently Asked Questions

What is the IUPAC name of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone?
The IUPAC name of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone (CID 135224329) is [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone is C/C=C\C(=C/C)c1ncc(C(=O)c2ccccc2)[nH]1.
What is the InChIKey of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone?
The InChIKey is AVSJIUKUSIJUFB-KNZHWYAJSA-N. The full InChI is InChI=1S/C16H16N2O/c1-3-8-12(4-2)16-17-11-14(18-16)15(19)13-9-6-5-7-10-13/h3-11H,1-2H3,(H,17,18)/b8-3-,12-4+.
What are the key properties of [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone?
[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone has a molecular weight of 252.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-imidazol-5-yl]-phenylmethanone is sourced from PubChem (CID 135224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).