methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate

C21H22O5 — CID 76878265

IUPACmethyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(C=CC(=O)c2cccc(OC)c2)cc1C
InChIInChI=1S/C21H22O5/c1-14-10-16(11-15(2)21(14)26-13-20(23)25-4)8-9-19(22)17-6-5-7-18(12-17)24-3/h5-12H,13H2,1-4H3
InChIKeyZQFVOAZUWNMSKT-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.76
Rot. Bonds7

About methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate

methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate (PubChem CID 76878265) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
PubChem CID76878265
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(C=CC(=O)c2cccc(OC)c2)cc1C
InChIInChI=1S/C21H22O5/c1-14-10-16(11-15(2)21(14)26-13-20(23)25-4)8-9-19(22)17-6-5-7-18(12-17)24-3/h5-12H,13H2,1-4H3
InChIKeyZQFVOAZUWNMSKT-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate (CID 76878265) is methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate is COC(=O)COc1c(C)cc(C=CC(=O)c2cccc(OC)c2)cc1C.
What is the InChIKey of methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is ZQFVOAZUWNMSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-10-16(11-15(2)21(14)26-13-20(23)25-4)8-9-19(22)17-6-5-7-18(12-17)24-3/h5-12H,13H2,1-4H3.
What are the key properties of methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 354.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 76878265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).