(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one

C24H24N2O3 — CID 159283055

IUPAC(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(-c2ccc(-n3ccnc3)cc2)cc1)COC1CCCCO1
InChIInChI=1S/C24H24N2O3/c27-23(17-29-24-3-1-2-16-28-24)13-6-19-4-7-20(8-5-19)21-9-11-22(12-10-21)26-15-14-25-18-26/h4-15,18,24H,1-3,16-17H2/b13-6+
InChIKeyKZDXMLASYDWNDA-AWNIVKPZSA-N
MW388.47 g/mol
LogP4.66
Rot. Bonds7

About (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one

(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one (PubChem CID 159283055) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
PubChem CID159283055
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(-c2ccc(-n3ccnc3)cc2)cc1)COC1CCCCO1
InChIInChI=1S/C24H24N2O3/c27-23(17-29-24-3-1-2-16-28-24)13-6-19-4-7-20(8-5-19)21-9-11-22(12-10-21)26-15-14-25-18-26/h4-15,18,24H,1-3,16-17H2/b13-6+
InChIKeyKZDXMLASYDWNDA-AWNIVKPZSA-N
XLogP4.66
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-1-(oxan-2-yloxy)but-3-en-2-one
CID 157327873
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 154762891
(E)-N-(oxan-2-yloxy)-3-[4-(4-piperidin-1-ylphenyl)phenyl]prop-2-enamide
CID 155274922
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145390116
N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 111539599
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282
1-cyclohexyl-2-[2-(4-imidazol-1-ylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
CID 5276092

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The IUPAC name of (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one (CID 159283055) is (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one is O=C(/C=C/c1ccc(-c2ccc(-n3ccnc3)cc2)cc1)COC1CCCCO1.
What is the InChIKey of (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
The InChIKey is KZDXMLASYDWNDA-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(17-29-24-3-1-2-16-28-24)13-6-19-4-7-20(8-5-19)21-9-11-22(12-10-21)26-15-14-25-18-26/h4-15,18,24H,1-3,16-17H2/b13-6+.
What are the key properties of (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one?
(E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one has a molecular weight of 388.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-imidazol-1-ylphenyl)phenyl]-1-(oxan-2-yloxy)but-3-en-2-one is sourced from PubChem (CID 159283055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).