methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate

C21H18N2O6 — CID 69019717

IUPACmethyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
SMILESCO/C=C(/Oc1ccccc1Oc1cccc(Oc2ncccn2)c1)C(=O)OC
InChIInChI=1S/C21H18N2O6/c1-25-14-19(20(24)26-2)29-18-10-4-3-9-17(18)27-15-7-5-8-16(13-15)28-21-22-11-6-12-23-21/h3-14H,1-2H3/b19-14+
InChIKeyXWDBNSJUFZDXDR-XMHGGMMESA-N
MW394.38 g/mol
LogP4.10
Rot. Bonds8

About methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate

methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate (PubChem CID 69019717) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
PubChem CID69019717
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
SMILESCO/C=C(/Oc1ccccc1Oc1cccc(Oc2ncccn2)c1)C(=O)OC
InChIInChI=1S/C21H18N2O6/c1-25-14-19(20(24)26-2)29-18-10-4-3-9-17(18)27-15-7-5-8-16(13-15)28-21-22-11-6-12-23-21/h3-14H,1-2H3/b19-14+
InChIKeyXWDBNSJUFZDXDR-XMHGGMMESA-N
XLogP4.10
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.10
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'}

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Related Compounds

methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate
CID 87336437
tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
CID 70182211
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
methyl 3-methoxy-2-[2-methyl-5-(4-methylphenyl)phenoxy]prop-2-enoate
CID 139879842
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70181836
methyl (Z)-3-methoxy-2-[3-(3-methylpyrazol-1-yl)phenoxy]prop-2-enoate
CID 162486656
[2-(3-propoxyphenoxy)phenyl] 3-methoxyprop-2-enoate
CID 67278932
(E)-2-[2-[3-(4,5-dimethylpyrimidin-2-yl)oxyphenoxy]phenyl]-3-methoxyprop-2-enoic acid
CID 172774964
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate (CID 69019717) is methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate is CO/C=C(/Oc1ccccc1Oc1cccc(Oc2ncccn2)c1)C(=O)OC.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate?
The InChIKey is XWDBNSJUFZDXDR-XMHGGMMESA-N. The full InChI is InChI=1S/C21H18N2O6/c1-25-14-19(20(24)26-2)29-18-10-4-3-9-17(18)27-15-7-5-8-16(13-15)28-21-22-11-6-12-23-21/h3-14H,1-2H3/b19-14+.
What are the key properties of methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate has a molecular weight of 394.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate is sourced from PubChem (CID 69019717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).