[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C21H21NO7 — CID 2371364

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO7/c1-25-16-5-7-17(26-2)14(11-16)3-8-21(24)29-13-20(23)22-15-4-6-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-3+
InChIKeyXXYLAMVFUGQRQA-FPYGCLRLSA-N
MW399.40 g/mol
LogP2.67
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2371364) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2371364
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO7/c1-25-16-5-7-17(26-2)14(11-16)3-8-21(24)29-13-20(23)22-15-4-6-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-3+
InChIKeyXXYLAMVFUGQRQA-FPYGCLRLSA-N
XLogP2.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Amg-9810
CID 680502
3-Carboxamido coumarin, 30
CID 797192
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 868039
2-(2-methylphenoxy)-N-(2-oxo-2H-chromen-6-yl)acetamide
CID 969017
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
CID 2122572
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-propanoylphenoxy)acetamide
CID 2542196
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
CID 2562796

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 2371364) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XXYLAMVFUGQRQA-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H21NO7/c1-25-16-5-7-17(26-2)14(11-16)3-8-21(24)29-13-20(23)22-15-4-6-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)/b8-3+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 399.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2371364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).