6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium

C26H21N3O5 — CID 52582908

IUPAC6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCOc1cc(/C=C/c2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])ccc1OCc1ccccc1
InChIInChI=1S/C26H21N3O5/c1-33-25-16-19(11-13-24(25)34-18-20-6-3-2-4-7-20)10-12-22-14-15-27-26(28(22)30)21-8-5-9-23(17-21)29(31)32/h2-17H,18H2,1H3/b12-10+
InChIKeyONVLFWYFSVJVGG-ZRDIBKRKSA-N
MW455.47 g/mol
LogP5.05
Rot. Bonds8

About 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium

6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (PubChem CID 52582908) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.

Molecular Properties

Compound Name6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
PubChem CID52582908
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium
SMILESCOc1cc(/C=C/c2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])ccc1OCc1ccccc1
InChIInChI=1S/C26H21N3O5/c1-33-25-16-19(11-13-24(25)34-18-20-6-3-2-4-7-20)10-12-22-14-15-27-26(28(22)30)21-8-5-9-23(17-21)29(31)32/h2-17H,18H2,1H3/b12-10+
InChIKeyONVLFWYFSVJVGG-ZRDIBKRKSA-N
XLogP5.05
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The IUPAC name of 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium (CID 52582908) is 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium.
What is the SMILES notation for 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The canonical SMILES for 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is COc1cc(/C=C/c2ccnc(-c3cccc([N+](=O)[O-])c3)[n+]2[O-])ccc1OCc1ccccc1.
What is the InChIKey of 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
The InChIKey is ONVLFWYFSVJVGG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-33-25-16-19(11-13-24(25)34-18-20-6-3-2-4-7-20)10-12-22-14-15-27-26(28(22)30)21-8-5-9-23(17-21)29(31)32/h2-17H,18H2,1H3/b12-10+.
What are the key properties of 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium?
6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium has a molecular weight of 455.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-1-oxidopyrimidin-1-ium is sourced from PubChem (CID 52582908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).