methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate

C18H17NO8 — CID 7705107

IUPACmethyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OC)cc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO8/c1-23-14-3-4-15(18(20)24-2)16(7-14)26-9-12-6-13(19(21)22)5-11-8-25-10-27-17(11)12/h3-7H,8-10H2,1-2H3
InChIKeyVOUWZYIQLBNPQB-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.84
Rot. Bonds6

About methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate

methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate (PubChem CID 7705107) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
PubChem CID7705107
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Namemethyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OC)cc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO8/c1-23-14-3-4-15(18(20)24-2)16(7-14)26-9-12-6-13(19(21)22)5-11-8-25-10-27-17(11)12/h3-7H,8-10H2,1-2H3
InChIKeyVOUWZYIQLBNPQB-UHFFFAOYSA-N
XLogP2.84
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.84
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

1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(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 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991842

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate?
The IUPAC name of methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate (CID 7705107) is methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate is COC(=O)c1ccc(OC)cc1OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate?
The InChIKey is VOUWZYIQLBNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8/c1-23-14-3-4-15(18(20)24-2)16(7-14)26-9-12-6-13(19(21)22)5-11-8-25-10-27-17(11)12/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate?
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate has a molecular weight of 375.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate is sourced from PubChem (CID 7705107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).