[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone

C22H19NO6 — CID 146306335

IUPAC[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone
SMILESCOCOc1c(/C=C/c2ccoc2C)ccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C22H19NO6/c1-15-16(12-13-28-15)8-9-18-10-11-19(23(25)26)20(22(18)29-14-27-2)21(24)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3/b9-8+
InChIKeyOMWYPLBRQPYNOY-CMDGGOBGSA-N
MW393.40 g/mol
LogP4.88
Rot. Bonds8

About [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone

[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone (PubChem CID 146306335) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone
PubChem CID146306335
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone
SMILESCOCOc1c(/C=C/c2ccoc2C)ccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C22H19NO6/c1-15-16(12-13-28-15)8-9-18-10-11-19(23(25)26)20(22(18)29-14-27-2)21(24)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3/b9-8+
InChIKeyOMWYPLBRQPYNOY-CMDGGOBGSA-N
XLogP4.88
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone (CID 146306335) is [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone is COCOc1c(/C=C/c2ccoc2C)ccc([N+](=O)[O-])c1C(=O)c1ccccc1.
What is the InChIKey of [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone?
The InChIKey is OMWYPLBRQPYNOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19NO6/c1-15-16(12-13-28-15)8-9-18-10-11-19(23(25)26)20(22(18)29-14-27-2)21(24)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3/b9-8+.
What are the key properties of [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone?
[2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone has a molecular weight of 393.40 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethoxy)-3-[(E)-2-(2-methylfuran-3-yl)ethenyl]-6-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 146306335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).