2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile

C22H19N3O5 — CID 59970168

IUPAC2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCO/C=C(/COOC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C22H19N3O5/c1-26-13-17(14-28-27-2)18-8-4-6-10-20(18)30-22-11-21(24-15-25-22)29-19-9-5-3-7-16(19)12-23/h3-11,13,15H,14H2,1-2H3/b17-13-
InChIKeyMBLLGLYAYVDNGK-LGMDPLHJSA-N
MW405.41 g/mol
LogP4.50
Rot. Bonds9

About 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile

2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 59970168) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
PubChem CID59970168
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCO/C=C(/COOC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C22H19N3O5/c1-26-13-17(14-28-27-2)18-8-4-6-10-20(18)30-22-11-21(24-15-25-22)29-19-9-5-3-7-16(19)12-23/h3-11,13,15H,14H2,1-2H3/b17-13-
InChIKeyMBLLGLYAYVDNGK-LGMDPLHJSA-N
XLogP4.50
TPSA95.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 91278250
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetate
CID 11187557
[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
CID 67279116
2-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80862938
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 178189151
2-[6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80863385
5-[2-(1H-indol-3-yl)ethylamino]-5-oxopentanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71519696

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile (CID 59970168) is 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile is CO/C=C(/COOC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is MBLLGLYAYVDNGK-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-26-13-17(14-28-27-2)18-8-4-6-10-20(18)30-22-11-21(24-15-25-22)29-19-9-5-3-7-16(19)12-23/h3-11,13,15H,14H2,1-2H3/b17-13-.
What are the key properties of 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile?
2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 405.41 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 59970168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).