3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

C17H15BrO2 — CID 2880500

IUPAC3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-20-16-10-6-14(7-11-16)17(19)12-5-13-3-8-15(18)9-4-13/h3-12H,2H2,1H3
InChIKeyWEPRZIVGMJVDIO-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.74
Rot. Bonds5

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

3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 2880500) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID2880500
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-20-16-10-6-14(7-11-16)17(19)12-5-13-3-8-15(18)9-4-13/h3-12H,2H2,1H3
InChIKeyWEPRZIVGMJVDIO-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.74
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

(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 2880500) is 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is WEPRZIVGMJVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-2-20-16-10-6-14(7-11-16)17(19)12-5-13-3-8-15(18)9-4-13/h3-12H,2H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2880500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).