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

C22H24O5 — CID 60603886

IUPACmethyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCCOc1ccc(C(=O)/C=C/c2cc(C)c(OCC(=O)OC)c(C)c2)cc1
InChIInChI=1S/C22H24O5/c1-5-26-19-9-7-18(8-10-19)20(23)11-6-17-12-15(2)22(16(3)13-17)27-14-21(24)25-4/h6-13H,5,14H2,1-4H3/b11-6+
InChIKeyJBAJEKPEGKVFQJ-IZZDOVSWSA-N
MW368.43 g/mol
LogP4.15
Rot. Bonds8

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

methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate (PubChem CID 60603886) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
PubChem CID60603886
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCCOc1ccc(C(=O)/C=C/c2cc(C)c(OCC(=O)OC)c(C)c2)cc1
InChIInChI=1S/C22H24O5/c1-5-26-19-9-7-18(8-10-19)20(23)11-6-17-12-15(2)22(16(3)13-17)27-14-21(24)25-4/h6-13H,5,14H2,1-4H3/b11-6+
InChIKeyJBAJEKPEGKVFQJ-IZZDOVSWSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-(3-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 76878265
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
CID 76877741
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate (CID 60603886) is methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate is CCOc1ccc(C(=O)/C=C/c2cc(C)c(OCC(=O)OC)c(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is JBAJEKPEGKVFQJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24O5/c1-5-26-19-9-7-18(8-10-19)20(23)11-6-17-12-15(2)22(16(3)13-17)27-14-21(24)25-4/h6-13H,5,14H2,1-4H3/b11-6+.
What are the key properties of methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 368.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 60603886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).