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

C22H17BrO2 — CID 6071585

IUPAC(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrO2/c23-20-12-10-19(11-13-20)22(24)14-9-17-7-4-8-21(15-17)25-16-18-5-2-1-3-6-18/h1-15H,16H2/b14-9+
InChIKeyXJPUHRZKEWWGHL-NTEUORMPSA-N
MW393.28 g/mol
LogP5.92
Rot. Bonds6

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

(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 6071585) has the molecular formula C22H17BrO2 and a molecular weight of 393.28 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID6071585
Molecular FormulaC22H17BrO2
Molecular Weight393.28 g/mol
Exact Mass392.04
IUPAC Name(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrO2/c23-20-12-10-19(11-13-20)22(24)14-9-17-7-4-8-21(15-17)25-16-18-5-2-1-3-6-18/h1-15H,16H2/b14-9+
InChIKeyXJPUHRZKEWWGHL-NTEUORMPSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-Bromo-4-methoxychalcone
CID 5357659
4'-Bromoflavone
CID 1686
4-Bromo-4'-methoxybenzophenone
CID 794333
6-((4-Bromophenyl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-one
CID 61833183
6-((3-Bromophenyl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-one
CID 61834439
1-(3-(Phenylmethoxy)phenyl)ethan-1-one
CID 98689
4'-Benzyloxy-2-bromopropiophenone
CID 100040
2-(3-Bromophenyl)chromen-4-one
CID 493373
3-((4-Bromobenzyl)oxy)benzaldehyde
CID 1494342
4-Benzyloxybenzophenone
CID 458193
(2E)-3-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 5346482
(2E)-3-[4-(Benzyloxy)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5903767

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (CID 6071585) is (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is XJPUHRZKEWWGHL-NTEUORMPSA-N. The full InChI is InChI=1S/C22H17BrO2/c23-20-12-10-19(11-13-20)22(24)14-9-17-7-4-8-21(15-17)25-16-18-5-2-1-3-6-18/h1-15H,16H2/b14-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 393.28 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).