(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C18H12Cl2N2O — CID 44516754

IUPAC(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2N2O/c19-16-7-4-14(11-17(16)20)18(23)8-3-13-1-5-15(6-2-13)22-10-9-21-12-22/h1-12H/b8-3+
InChIKeyXZPCYXMQYVRXKU-FPYGCLRLSA-N
MW343.21 g/mol
LogP5.08
Rot. Bonds4

About (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 44516754) has the molecular formula C18H12Cl2N2O and a molecular weight of 343.21 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID44516754
Molecular FormulaC18H12Cl2N2O
Molecular Weight343.21 g/mol
Exact Mass342.03
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2N2O/c19-16-7-4-14(11-17(16)20)18(23)8-3-13-1-5-15(6-2-13)22-10-9-21-12-22/h1-12H/b8-3+
InChIKeyXZPCYXMQYVRXKU-FPYGCLRLSA-N
XLogP5.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.21
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(1H-Imidazol-1-yl)phenyl)ethanone
CID 82316
[4-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 1222494
1-(4-chlorophenyl)-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]-1-ethanone
CID 3755487
(2,3-Dichlorophenyl)(1-phenyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methanone
CID 86271660
(2Z)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 6310289
1-[2-(3,4-Dichloro-phenyl)-2-oxo-ethyl]-3-vinyl-3H-imidazol-1-ium
CID 2881236
(e)-1-(4-(1h-Imidazole-1-yl)phenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 10593459
1-(4-chlorobenzoyl)-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazine
CID 25022621
N-[2-(3,4-Dichloro-phenyl)-4-(4-imidazol-1-yl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 44310165
N-[2-(3,4-Dichloro-phenyl)-4-(3-imidazol-1-yl-azetidin-1-yl)-butyl]-N-methyl-benzamide
CID 44310433
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3,4-dichlorobenzamide;hydrochloride
CID 118711460
2-chloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 18112919

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 44516754) is (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is XZPCYXMQYVRXKU-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H12Cl2N2O/c19-16-7-4-14(11-17(16)20)18(23)8-3-13-1-5-15(6-2-13)22-10-9-21-12-22/h1-12H/b8-3+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 343.21 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 44516754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).