(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one

C23H19BrO3 — CID 19550943

IUPAC(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccccc1
InChIInChI=1S/C23H19BrO3/c1-26-23-13-11-17(10-12-22(25)18-6-5-7-20(24)15-18)14-19(23)16-27-21-8-3-2-4-9-21/h2-15H,16H2,1H3/b12-10+
InChIKeyYRINDIVTRSDMLR-ZRDIBKRKSA-N
MW423.31 g/mol
LogP5.93
Rot. Bonds7

About (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19550943) has the molecular formula C23H19BrO3 and a molecular weight of 423.31 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
PubChem CID19550943
Molecular FormulaC23H19BrO3
Molecular Weight423.31 g/mol
Exact Mass422.05
IUPAC Name(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccccc1
InChIInChI=1S/C23H19BrO3/c1-26-23-13-11-17(10-12-22(25)18-6-5-7-20(24)15-18)14-19(23)16-27-21-8-3-2-4-9-21/h2-15H,16H2,1H3/b12-10+
InChIKeyYRINDIVTRSDMLR-ZRDIBKRKSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564846
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543082
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-1-(3-bromophenyl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19550910
(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one (CID 19550943) is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1COc1ccccc1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is YRINDIVTRSDMLR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H19BrO3/c1-26-23-13-11-17(10-12-22(25)18-6-5-7-20(24)15-18)14-19(23)16-27-21-8-3-2-4-9-21/h2-15H,16H2,1H3/b12-10+.
What are the key properties of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 423.31 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19550943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).