[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate

C21H18N2O2 — CID 86132859

IUPAC[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C21H18N2O2/c1-16(2)20(24)25-21(17-10-4-3-5-11-17,18-12-6-8-14-22-18)19-13-7-9-15-23-19/h3-15H,1H2,2H3
InChIKeyAQJGMRZONUKAJQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.89
Rot. Bonds5

About [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate

[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate (PubChem CID 86132859) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate
PubChem CID86132859
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccn1)c1ccccn1
InChIInChI=1S/C21H18N2O2/c1-16(2)20(24)25-21(17-10-4-3-5-11-17,18-12-6-8-14-22-18)19-13-7-9-15-23-19/h3-15H,1H2,2H3
InChIKeyAQJGMRZONUKAJQ-UHFFFAOYSA-N
XLogP3.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate?
The IUPAC name of [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate (CID 86132859) is [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate?
The canonical SMILES for [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)(c1ccccn1)c1ccccn1.
What is the InChIKey of [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate?
The InChIKey is AQJGMRZONUKAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-16(2)20(24)25-21(17-10-4-3-5-11-17,18-12-6-8-14-22-18)19-13-7-9-15-23-19/h3-15H,1H2,2H3.
What are the key properties of [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate?
[phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(dipyridin-2-yl)methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 86132859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).