methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C44H34N6O10 — CID 68917139

IUPACmethyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/2C22H17N3O5/c2*1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h2*3-11,13-14H,1-2H3/b2*17-13+
InChIKeyZLLRLJSAIHZXIX-XATDXQFTSA-N
MW806.79 g/mol
LogP8.19
Rot. Bonds14

About methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 68917139) has the molecular formula C44H34N6O10 and a molecular weight of 806.79 g/mol. Its IUPAC name is methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
PubChem CID68917139
Molecular FormulaC44H34N6O10
Molecular Weight806.79 g/mol
Exact Mass806.23
IUPAC Namemethyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/2C22H17N3O5/c2*1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h2*3-11,13-14H,1-2H3/b2*17-13+
InChIKeyZLLRLJSAIHZXIX-XATDXQFTSA-N
XLogP8.19
TPSA207.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.79
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 178189151
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
methyl 2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 54105738
(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 11629001
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71698921
1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 166681090
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 methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 68917139) is methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
The InChIKey is ZLLRLJSAIHZXIX-XATDXQFTSA-N. The full InChI is InChI=1S/2C22H17N3O5/c2*1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h2*3-11,13-14H,1-2H3/b2*17-13+.
What are the key properties of methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 806.79 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 68917139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).