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

C16H13BrO — CID 75359486

IUPAC(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3/b11-8+
InChIKeyYYMAHTHFZRDLSX-DHZHZOJOSA-N
MW301.18 g/mol
LogP4.65
Rot. Bonds3

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

(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 75359486) has the molecular formula C16H13BrO and a molecular weight of 301.18 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID75359486
Molecular FormulaC16H13BrO
Molecular Weight301.18 g/mol
Exact Mass300.01
IUPAC Name(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3/b11-8+
InChIKeyYYMAHTHFZRDLSX-DHZHZOJOSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one (CID 75359486) is (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is YYMAHTHFZRDLSX-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13BrO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 301.18 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 75359486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).