1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone

C18H17NO7 — CID 2128201

IUPAC1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO7/c1-11(20)12-3-4-16(17(7-12)23-2)25-9-14-6-15(19(21)22)5-13-8-24-10-26-18(13)14/h3-7H,8-10H2,1-2H3
InChIKeyRPDXXQABPHCJOR-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.25
Rot. Bonds6

About 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone

1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone (PubChem CID 2128201) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
PubChem CID2128201
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H17NO7/c1-11(20)12-3-4-16(17(7-12)23-2)25-9-14-6-15(19(21)22)5-13-8-24-10-26-18(13)14/h3-7H,8-10H2,1-2H3
InChIKeyRPDXXQABPHCJOR-UHFFFAOYSA-N
XLogP3.25
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
(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-(3-acetylphenoxy)acetate
CID 8526183
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(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 (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone (CID 2128201) is 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone?
The InChIKey is RPDXXQABPHCJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-11(20)12-3-4-16(17(7-12)23-2)25-9-14-6-15(19(21)22)5-13-8-24-10-26-18(13)14/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone?
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone has a molecular weight of 359.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 2128201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).