methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C24H20O5 — CID 7946195

IUPACmethyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H20O5/c1-28-24(27)20-8-6-17(7-9-20)16-29-23-5-3-2-4-19(23)12-15-22(26)18-10-13-21(25)14-11-18/h2-15,25H,16H2,1H3/b15-12+
InChIKeyREKJBJTYGDEBPI-NTCAYCPXSA-N
MW388.42 g/mol
LogP4.65
Rot. Bonds7

About methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 7946195) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID7946195
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namemethyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H20O5/c1-28-24(27)20-8-6-17(7-9-20)16-29-23-5-3-2-4-19(23)12-15-22(26)18-10-13-21(25)14-11-18/h2-15,25H,16H2,1H3/b15-12+
InChIKeyREKJBJTYGDEBPI-NTCAYCPXSA-N
XLogP4.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3951980
methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973176
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
4-[(2Z)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoate
CID 8893950
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 7946195) is methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is REKJBJTYGDEBPI-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H20O5/c1-28-24(27)20-8-6-17(7-9-20)16-29-23-5-3-2-4-19(23)12-15-22(26)18-10-13-21(25)14-11-18/h2-15,25H,16H2,1H3/b15-12+.
What are the key properties of methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7946195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).