1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one

C15H9Br3O — CID 123139887

IUPAC1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)cc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C15H9Br3O/c16-12-3-1-2-11(8-12)15(19)5-4-10-6-13(17)9-14(18)7-10/h1-9H
InChIKeyMQRJVHPSIFXGMU-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.87
Rot. Bonds3

About 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one

1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one (PubChem CID 123139887) has the molecular formula C15H9Br3O and a molecular weight of 444.95 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
PubChem CID123139887
Molecular FormulaC15H9Br3O
Molecular Weight444.95 g/mol
Exact Mass441.82
IUPAC Name1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)cc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C15H9Br3O/c16-12-3-1-2-11(8-12)15(19)5-4-10-6-13(17)9-14(18)7-10/h1-9H
InChIKeyMQRJVHPSIFXGMU-UHFFFAOYSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19551037
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
CID 71346907
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;(Z)-pent-2-ene
CID 145297593
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one (CID 123139887) is 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one is O=C(C=Cc1cc(Br)cc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one?
The InChIKey is MQRJVHPSIFXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3O/c16-12-3-1-2-11(8-12)15(19)5-4-10-6-13(17)9-14(18)7-10/h1-9H.
What are the key properties of 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one?
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one has a molecular weight of 444.95 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one is sourced from PubChem (CID 123139887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).