2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

C23H25NO6 — CID 4875194

IUPAC2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H25NO6/c1-4-27-21-13-16(6-9-20(21)30-15-23(26)24(2)3)5-8-18(25)17-7-10-19-22(14-17)29-12-11-28-19/h5-10,13-14H,4,11-12,15H2,1-3H3
InChIKeyGWNZQTJWKOFOCS-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 4875194) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID4875194
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H25NO6/c1-4-27-21-13-16(6-9-20(21)30-15-23(26)24(2)3)5-8-18(25)17-7-10-19-22(14-17)29-12-11-28-19/h5-10,13-14H,4,11-12,15H2,1-3H3
InChIKeyGWNZQTJWKOFOCS-UHFFFAOYSA-N
XLogP3.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
CID 27113250
2-[4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556804
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8832416
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (CID 4875194) is 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is GWNZQTJWKOFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-27-21-13-16(6-9-20(21)30-15-23(26)24(2)3)5-8-18(25)17-7-10-19-22(14-17)29-12-11-28-19/h5-10,13-14H,4,11-12,15H2,1-3H3.
What are the key properties of 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 411.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 4875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).