2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C21H23NO4 — CID 78905786

IUPAC2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1ccc(C=CC(=O)c2cccc(OCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-18-11-8-16(9-12-18)10-13-20(23)17-6-5-7-19(14-17)26-15-21(24)22(2)3/h5-14H,4,15H2,1-3H3
InChIKeyXKULCJSKRVTTCP-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.45
Rot. Bonds8

About 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 78905786) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID78905786
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1ccc(C=CC(=O)c2cccc(OCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H23NO4/c1-4-25-18-11-8-16(9-12-18)10-13-20(23)17-6-5-7-19(14-17)26-15-21(24)22(2)3/h5-14H,4,15H2,1-3H3
InChIKeyXKULCJSKRVTTCP-UHFFFAOYSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 78905766
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 78905786) is 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is CCOc1ccc(C=CC(=O)c2cccc(OCC(=O)N(C)C)c2)cc1.
What is the InChIKey of 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is XKULCJSKRVTTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-25-18-11-8-16(9-12-18)10-13-20(23)17-6-5-7-19(14-17)26-15-21(24)22(2)3/h5-14H,4,15H2,1-3H3.
What are the key properties of 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 353.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 78905786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).