(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one

C15H10BrIO — CID 6016259

IUPAC(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(I)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrIO/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10H/b9-4+
InChIKeyVXPLEWMHGALHJG-RUDMXATFSA-N
MW413.05 g/mol
LogP4.95
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one (PubChem CID 6016259) has the molecular formula C15H10BrIO and a molecular weight of 413.05 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
PubChem CID6016259
Molecular FormulaC15H10BrIO
Molecular Weight413.05 g/mol
Exact Mass411.90
IUPAC Name(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(I)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrIO/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10H/b9-4+
InChIKeyVXPLEWMHGALHJG-RUDMXATFSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
(Z)-3-(3-iodophenyl)prop-2-enamide
CID 131504945
N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
CID 46677978
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one (CID 6016259) is (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(I)c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one?
The InChIKey is VXPLEWMHGALHJG-RUDMXATFSA-N. The full InChI is InChI=1S/C15H10BrIO/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10H/b9-4+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one has a molecular weight of 413.05 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 6016259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).