(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate

C21H21NO8 — CID 7133064

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H21NO8/c1-2-28-18-5-3-14(4-6-18)19(23)7-8-20(24)29-12-16-10-17(22(25)26)9-15-11-27-13-30-21(15)16/h3-6,9-10H,2,7-8,11-13H2,1H3
InChIKeyFRMFOENIVMGXFV-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.57
Rot. Bonds9

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 7133064) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID7133064
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H21NO8/c1-2-28-18-5-3-14(4-6-18)19(23)7-8-20(24)29-12-16-10-17(22(25)26)9-15-11-27-13-30-21(15)16/h3-6,9-10H,2,7-8,11-13H2,1H3
InChIKeyFRMFOENIVMGXFV-UHFFFAOYSA-N
XLogP3.57
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8526183
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 7133064) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is FRMFOENIVMGXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-2-28-18-5-3-14(4-6-18)19(23)7-8-20(24)29-12-16-10-17(22(25)26)9-15-11-27-13-30-21(15)16/h3-6,9-10H,2,7-8,11-13H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 415.40 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 7133064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).