2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide

C22H25NO4 — CID 9448545

IUPAC2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C22H25NO4/c1-5-23-22(25)14-27-20-11-9-17(13-21(20)26-4)8-10-19(24)18-12-15(2)6-7-16(18)3/h6-13H,5,14H2,1-4H3,(H,23,25)/b10-8+
InChIKeyCUSILMMEWJWYPY-CSKARUKUSA-N
MW367.45 g/mol
LogP3.72
Rot. Bonds8

About 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 9448545) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID9448545
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C22H25NO4/c1-5-23-22(25)14-27-20-11-9-17(13-21(20)26-4)8-10-19(24)18-12-15(2)6-7-16(18)3/h6-13H,5,14H2,1-4H3,(H,23,25)/b10-8+
InChIKeyCUSILMMEWJWYPY-CSKARUKUSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938
N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
N-ethyl-2-[2-methoxy-4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetamide
CID 18286661
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188041
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8859109
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 9448545) is 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(/C=C/C(=O)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is CUSILMMEWJWYPY-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-5-23-22(25)14-27-20-11-9-17(13-21(20)26-4)8-10-19(24)18-12-15(2)6-7-16(18)3/h6-13H,5,14H2,1-4H3,(H,23,25)/b10-8+.
What are the key properties of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 367.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 9448545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).