[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate

C21H15N3O5 — CID 67602545

IUPAC[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1C#N
InChIInChI=1S/C21H15N3O5/c1-26-12-10-20(25)29-21-17(27-16-6-3-2-5-15(16)13-22)7-4-8-18(21)28-19-9-11-23-14-24-19/h2-12,14H,1H3
InChIKeyXJLWNNXPRYNAHI-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.00
Rot. Bonds7

About [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate

[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate (PubChem CID 67602545) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
PubChem CID67602545
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1C#N
InChIInChI=1S/C21H15N3O5/c1-26-12-10-20(25)29-21-17(27-16-6-3-2-5-15(16)13-22)7-4-8-18(21)28-19-9-11-23-14-24-19/h2-12,14H,1H3
InChIKeyXJLWNNXPRYNAHI-UHFFFAOYSA-N
XLogP4.00
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-pyrimidin-4-yloxy-6-[2-(sulfanylamino)phenoxy]phenyl] 3-methoxyprop-2-enoate
CID 87336427
[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
CID 67279116
(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate
CID 143275560
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 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetate
CID 11187557
2-(2-cyanophenoxy)benzonitrile
CID 13435570
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
tert-butyl 6-(2-cyanophenoxy)pyridine-3-carboxylate
CID 166368688

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The IUPAC name of [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate (CID 67602545) is [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The canonical SMILES for [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The InChIKey is XJLWNNXPRYNAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-26-12-10-20(25)29-21-17(27-16-6-3-2-5-15(16)13-22)7-4-8-18(21)28-19-9-11-23-14-24-19/h2-12,14H,1H3.
What are the key properties of [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate has a molecular weight of 389.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 67602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).