(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide

C21H23NO4 — CID 16559516

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc2c1OCCO2
InChIInChI=1S/C21H23NO4/c1-14(2)16-5-7-17(8-6-16)22-20(23)9-4-15-12-18(24-3)21-19(13-15)25-10-11-26-21/h4-9,12-14H,10-11H2,1-3H3,(H,22,23)/b9-4+
InChIKeyKRHIJXQQPODPBD-RUDMXATFSA-N
MW353.42 g/mol
LogP4.24
Rot. Bonds5

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 16559516) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID16559516
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc2c1OCCO2
InChIInChI=1S/C21H23NO4/c1-14(2)16-5-7-17(8-6-16)22-20(23)9-4-15-12-18(24-3)21-19(13-15)25-10-11-26-21/h4-9,12-14H,10-11H2,1-3H3,(H,22,23)/b9-4+
InChIKeyKRHIJXQQPODPBD-RUDMXATFSA-N
XLogP4.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.24
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

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8534255
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 92755163
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 16559516) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is KRHIJXQQPODPBD-RUDMXATFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(2)16-5-7-17(8-6-16)22-20(23)9-4-15-12-18(24-3)21-19(13-15)25-10-11-26-21/h4-9,12-14H,10-11H2,1-3H3,(H,22,23)/b9-4+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 16559516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).