2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

C25H28N4O2 — CID 126961682

IUPAC2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1
InChIInChI=1S/C25H28N4O2/c1-29-15-5-7-23(29)12-11-21-16-20(27-28-21)10-8-19-9-13-24(17-25(19)30-2)31-18-22-6-3-4-14-26-22/h3-15,17,20-21,27-28H,16,18H2,1-2H3/b10-8+,12-11+
InChIKeyCOTOSZGDDTVVKC-REVVXPLQSA-N
MW416.53 g/mol
LogP3.97
Rot. Bonds8

About 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine

2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (PubChem CID 126961682) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
PubChem CID126961682
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
SMILESCOc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1
InChIInChI=1S/C25H28N4O2/c1-29-15-5-7-23(29)12-11-21-16-20(27-28-21)10-8-19-9-13-24(17-25(19)30-2)31-18-22-6-3-4-14-26-22/h3-15,17,20-21,27-28H,16,18H2,1-2H3/b10-8+,12-11+
InChIKeyCOTOSZGDDTVVKC-REVVXPLQSA-N
XLogP3.97
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine (CID 126961682) is 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is COc1cc(OCc2ccccn2)ccc1/C=C/C1CC(/C=C/c2cccn2C)NN1.
What is the InChIKey of 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
The InChIKey is COTOSZGDDTVVKC-REVVXPLQSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-29-15-5-7-23(29)12-11-21-16-20(27-28-21)10-8-19-9-13-24(17-25(19)30-2)31-18-22-6-3-4-14-26-22/h3-15,17,20-21,27-28H,16,18H2,1-2H3/b10-8+,12-11+.
What are the key properties of 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine?
2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine has a molecular weight of 416.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 126961682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).