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

C22H17N3O4 — CID 91278250

IUPAC2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCOC(C)C(=C=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C22H17N3O4/c1-15(27-2)18(13-26)17-8-4-6-10-20(17)29-22-11-21(24-14-25-22)28-19-9-5-3-7-16(19)12-23/h3-11,14-15H,1-2H3
InChIKeyWDTVOFKPCUHJCY-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.18
Rot. Bonds7

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

2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 91278250) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
PubChem CID91278250
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCOC(C)C(=C=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C22H17N3O4/c1-15(27-2)18(13-26)17-8-4-6-10-20(17)29-22-11-21(24-14-25-22)28-19-9-5-3-7-16(19)12-23/h3-11,14-15H,1-2H3
InChIKeyWDTVOFKPCUHJCY-UHFFFAOYSA-N
XLogP4.18
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetate
CID 11187557
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-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
CID 67279116
2-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80862938
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
(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
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 178189151

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile (CID 91278250) is 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile is COC(C)C(=C=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is WDTVOFKPCUHJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-15(27-2)18(13-26)17-8-4-6-10-20(17)29-22-11-21(24-14-25-22)28-19-9-5-3-7-16(19)12-23/h3-11,14-15H,1-2H3.
What are the key properties of 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile?
2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 387.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 91278250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).