2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C21H21NO5 — CID 94579763

IUPAC2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C\c2cccc3c2OCCO3)cc1
InChIInChI=1S/C21H21NO5/c1-22(2)20(24)14-27-17-9-6-15(7-10-17)18(23)11-8-16-4-3-5-19-21(16)26-13-12-25-19/h3-11H,12-14H2,1-2H3/b11-8-
InChIKeyYNOPGCUXLVBFKE-FLIBITNWSA-N
MW367.40 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 94579763) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID94579763
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C\c2cccc3c2OCCO3)cc1
InChIInChI=1S/C21H21NO5/c1-22(2)20(24)14-27-17-9-6-15(7-10-17)18(23)11-8-16-4-3-5-19-21(16)26-13-12-25-19/h3-11H,12-14H2,1-2H3/b11-8-
InChIKeyYNOPGCUXLVBFKE-FLIBITNWSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.82
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

2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827264
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
N,N-dimethyl-2-[4-[(E)-3-quinoxalin-2-ylprop-2-enoyl]phenoxy]acetamide
CID 9033770
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
N,N-dimethyl-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 9033760
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 94579763) is 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(C(=O)/C=C\c2cccc3c2OCCO3)cc1.
What is the InChIKey of 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is YNOPGCUXLVBFKE-FLIBITNWSA-N. The full InChI is InChI=1S/C21H21NO5/c1-22(2)20(24)14-27-17-9-6-15(7-10-17)18(23)11-8-16-4-3-5-19-21(16)26-13-12-25-19/h3-11H,12-14H2,1-2H3/b11-8-.
What are the key properties of 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 367.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 94579763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).