(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate

C20H16N2O5 — CID 87336437

IUPAC(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate
SMILESCO/C=C(\C(=O)OOc1cccc(Oc2ncccn2)c1)c1ccccc1
InChIInChI=1S/C20H16N2O5/c1-24-14-18(15-7-3-2-4-8-15)19(23)27-26-17-10-5-9-16(13-17)25-20-21-11-6-12-22-20/h2-14H,1H3/b18-14-
InChIKeyYFOOMOVDCCJWSK-JXAWBTAJSA-N
MW364.36 g/mol
LogP3.79
Rot. Bonds7

About (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate

(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate (PubChem CID 87336437) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate.

Molecular Properties

Compound Name(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate
PubChem CID87336437
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate
SMILESCO/C=C(\C(=O)OOc1cccc(Oc2ncccn2)c1)c1ccccc1
InChIInChI=1S/C20H16N2O5/c1-24-14-18(15-7-3-2-4-8-15)19(23)27-26-17-10-5-9-16(13-17)25-20-21-11-6-12-22-20/h2-14H,1H3/b18-14-
InChIKeyYFOOMOVDCCJWSK-JXAWBTAJSA-N
XLogP3.79
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate?
The IUPAC name of (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate (CID 87336437) is (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate.
What is the SMILES notation for (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate?
The canonical SMILES for (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate is CO/C=C(\C(=O)OOc1cccc(Oc2ncccn2)c1)c1ccccc1.
What is the InChIKey of (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate?
The InChIKey is YFOOMOVDCCJWSK-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-24-14-18(15-7-3-2-4-8-15)19(23)27-26-17-10-5-9-16(13-17)25-20-21-11-6-12-22-20/h2-14H,1H3/b18-14-.
What are the key properties of (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate?
(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate has a molecular weight of 364.36 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate is sourced from PubChem (CID 87336437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).