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

C21H17NO6 — CID 146306273

IUPAC[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone
SMILESCOCOc1c(/C=C/c2ccco2)ccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C21H17NO6/c1-26-14-28-21-16(9-11-17-8-5-13-27-17)10-12-18(22(24)25)19(21)20(23)15-6-3-2-4-7-15/h2-13H,14H2,1H3/b11-9+
InChIKeyQVLYJYDUJFFFOM-PKNBQFBNSA-N
MW379.37 g/mol
LogP4.57
Rot. Bonds8

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

[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone (PubChem CID 146306273) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone
PubChem CID146306273
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone
SMILESCOCOc1c(/C=C/c2ccco2)ccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C21H17NO6/c1-26-14-28-21-16(9-11-17-8-5-13-27-17)10-12-18(22(24)25)19(21)20(23)15-6-3-2-4-7-15/h2-13H,14H2,1H3/b11-9+
InChIKeyQVLYJYDUJFFFOM-PKNBQFBNSA-N
XLogP4.57
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.57
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 [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone?
The IUPAC name of [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone (CID 146306273) is [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone?
The canonical SMILES for [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone is COCOc1c(/C=C/c2ccco2)ccc([N+](=O)[O-])c1C(=O)c1ccccc1.
What is the InChIKey of [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone?
The InChIKey is QVLYJYDUJFFFOM-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H17NO6/c1-26-14-28-21-16(9-11-17-8-5-13-27-17)10-12-18(22(24)25)19(21)20(23)15-6-3-2-4-7-15/h2-13H,14H2,1H3/b11-9+.
What are the key properties of [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone?
[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone has a molecular weight of 379.37 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 146306273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).