2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol

C21H23ClN2O6 — CID 137412828

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol (PubChem CID 137412828) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol
• PubChem CID: 137412828
• Molecular Formula: C21H23ClN2O6
• Molecular Weight: 434.88 g/mol
• Exact Mass: 434.12
• IUPAC Name: 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol
• SMILES: CCOc1ccc(Cc2cc(C3OC(CN=O)C(O)C(N=O)C3O)ccc2Cl)cc1
• InChI: InChI=1S/C21H23ClN2O6/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)18(24-28)19(25)17(30-21)11-23-27/h3-8,10,17-21,25-26H,2,9,11H2,1H3
• InChIKey: XYTZRCKWYXSXKI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol?

The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol (CID 137412828) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol.

What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol?

The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol is CCOc1ccc(Cc2cc(C3OC(CN=O)C(O)C(N=O)C3O)ccc2Cl)cc1.

What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol?

The InChIKey is XYTZRCKWYXSXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)18(24-28)19(25)17(30-21)11-23-27/h3-8,10,17-21,25-26H,2,9,11H2,1H3.

What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol?

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol has a molecular weight of 434.88 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol is sourced from PubChem (CID 137412828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).