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

C21H15N3O5 — CID 67279116

IUPAC[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C21H15N3O5/c1-26-11-10-21(25)29-18-9-5-4-8-17(18)28-20-12-19(23-14-24-20)27-16-7-3-2-6-15(16)13-22/h2-12,14H,1H3
InChIKeyHVHYCIRCDNHBDS-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.00
Rot. Bonds7

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

[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate (PubChem CID 67279116) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
PubChem CID67279116
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C21H15N3O5/c1-26-11-10-21(25)29-18-9-5-4-8-17(18)28-20-12-19(23-14-24-20)27-16-7-3-2-6-15(16)13-22/h2-12,14H,1H3
InChIKeyHVHYCIRCDNHBDS-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'}

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Related Compounds

[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
CID 67602545
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
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 91278250
2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 59970168
2-[6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80863385
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
[2-(3-propoxyphenoxy)phenyl] 3-methoxyprop-2-enoate
CID 67278932
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610

Frequently Asked Questions

What is the IUPAC name of [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate?
The IUPAC name of [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate (CID 67279116) is [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate?
The canonical SMILES for [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate?
The InChIKey is HVHYCIRCDNHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-26-11-10-21(25)29-18-9-5-4-8-17(18)28-20-12-19(23-14-24-20)27-16-7-3-2-6-15(16)13-22/h2-12,14H,1H3.
What are the key properties of [2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate?
[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 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-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 67279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).