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

C15H13ClN2O4 — CID 11782200

IUPACmethyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChIInChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
InChIKeyYRYZZSRRDCTETP-DHZHZOJOSA-N
MW320.73 g/mol
LogP3.08
Rot. Bonds5

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

methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 11782200) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
PubChem CID11782200
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Namemethyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChIInChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
InChIKeyYRYZZSRRDCTETP-DHZHZOJOSA-N
XLogP3.08
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate (CID 11782200) is methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1.
What is the InChIKey of methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate?
The InChIKey is YRYZZSRRDCTETP-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+.
What are the key properties of methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 320.73 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).