3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine

C18H20N2O4 — CID 143149448

IUPAC3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine
SMILESC=C(CC=C/C(=C\C)[N+](=O)[O-])COc1ccncc1C#CCOC
InChIInChI=1S/C18H20N2O4/c1-4-17(20(21)22)9-5-7-15(2)14-24-18-10-11-19-13-16(18)8-6-12-23-3/h4-5,9-11,13H,2,7,12,14H2,1,3H3/b9-5?,17-4+
InChIKeyGLDAFTLFTVUCQD-GSHLMNCYSA-N
MW328.37 g/mol
LogP3.14
Rot. Bonds8

About 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine

3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine (PubChem CID 143149448) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine.

Molecular Properties

Compound Name3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine
PubChem CID143149448
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine
SMILESC=C(CC=C/C(=C\C)[N+](=O)[O-])COc1ccncc1C#CCOC
InChIInChI=1S/C18H20N2O4/c1-4-17(20(21)22)9-5-7-15(2)14-24-18-10-11-19-13-16(18)8-6-12-23-3/h4-5,9-11,13H,2,7,12,14H2,1,3H3/b9-5?,17-4+
InChIKeyGLDAFTLFTVUCQD-GSHLMNCYSA-N
XLogP3.14
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine?
The IUPAC name of 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine (CID 143149448) is 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine.
What is the SMILES notation for 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine?
The canonical SMILES for 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine is C=C(CC=C/C(=C\C)[N+](=O)[O-])COc1ccncc1C#CCOC.
What is the InChIKey of 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine?
The InChIKey is GLDAFTLFTVUCQD-GSHLMNCYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-17(20(21)22)9-5-7-15(2)14-24-18-10-11-19-13-16(18)8-6-12-23-3/h4-5,9-11,13H,2,7,12,14H2,1,3H3/b9-5?,17-4+.
What are the key properties of 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine?
3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine has a molecular weight of 328.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine is sourced from PubChem (CID 143149448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).