4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine

C16H17ClN2O5 — CID 164800143

IUPAC4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine
SMILESCOC(/C=C(/COO)c1ccccc1Oc1cc(Cl)ncn1)OC
InChIInChI=1S/C16H17ClN2O5/c1-21-16(22-2)7-11(9-23-20)12-5-3-4-6-13(12)24-15-8-14(17)18-10-19-15/h3-8,10,16,20H,9H2,1-2H3/b11-7-
InChIKeyPQTCPKOCFSWUPL-XFFZJAGNSA-N
MW352.77 g/mol
LogP3.41
Rot. Bonds8

About 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine

4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine (PubChem CID 164800143) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine
PubChem CID164800143
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine
SMILESCOC(/C=C(/COO)c1ccccc1Oc1cc(Cl)ncn1)OC
InChIInChI=1S/C16H17ClN2O5/c1-21-16(22-2)7-11(9-23-20)12-5-3-4-6-13(12)24-15-8-14(17)18-10-19-15/h3-8,10,16,20H,9H2,1-2H3/b11-7-
InChIKeyPQTCPKOCFSWUPL-XFFZJAGNSA-N
XLogP3.41
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine?
The IUPAC name of 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine (CID 164800143) is 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine.
What is the SMILES notation for 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine?
The canonical SMILES for 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine is COC(/C=C(/COO)c1ccccc1Oc1cc(Cl)ncn1)OC.
What is the InChIKey of 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine?
The InChIKey is PQTCPKOCFSWUPL-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-21-16(22-2)7-11(9-23-20)12-5-3-4-6-13(12)24-15-8-14(17)18-10-19-15/h3-8,10,16,20H,9H2,1-2H3/b11-7-.
What are the key properties of 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine?
4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine has a molecular weight of 352.77 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-[(E)-1-hydroperoxy-4,4-dimethoxybut-2-en-2-yl]phenoxy]pyrimidine is sourced from PubChem (CID 164800143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).