(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C21H19NO7 — CID 2613465

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H19NO7/c1-2-9-27-19-6-3-15(4-7-19)5-8-20(23)28-13-17-11-18(22(24)25)10-16-12-26-14-29-21(16)17/h2-8,10-11H,1,9,12-14H2/b8-5+
InChIKeyJANPZAJUGOMBSS-VMPITWQZSA-N
MW397.38 g/mol
LogP3.78
Rot. Bonds8

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 2613465) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID2613465
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H19NO7/c1-2-9-27-19-6-3-15(4-7-19)5-8-20(23)28-13-17-11-18(22(24)25)10-16-12-26-14-29-21(16)17/h2-8,10-11H,1,9,12-14H2/b8-5+
InChIKeyJANPZAJUGOMBSS-VMPITWQZSA-N
XLogP3.78
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496377
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991842
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 2613465) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is JANPZAJUGOMBSS-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19NO7/c1-2-9-27-19-6-3-15(4-7-19)5-8-20(23)28-13-17-11-18(22(24)25)10-16-12-26-14-29-21(16)17/h2-8,10-11H,1,9,12-14H2/b8-5+.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2613465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).