(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane

C16H14ClNO5 — CID 57124040

IUPAC(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1c(Cl)ccc(OC[C@H]2CO2)c1OCc1ccccc1
InChIInChI=1S/C16H14ClNO5/c17-13-6-7-14(22-10-12-9-21-12)16(15(13)18(19)20)23-8-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyOLTVGOSFDIEBGN-GFCCVEGCSA-N
MW335.74 g/mol
LogP3.60
Rot. Bonds7

About (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane

(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane (PubChem CID 57124040) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane
PubChem CID57124040
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane
SMILESO=[N+]([O-])c1c(Cl)ccc(OC[C@H]2CO2)c1OCc1ccccc1
InChIInChI=1S/C16H14ClNO5/c17-13-6-7-14(22-10-12-9-21-12)16(15(13)18(19)20)23-8-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyOLTVGOSFDIEBGN-GFCCVEGCSA-N
XLogP3.60
TPSA74.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane?
The IUPAC name of (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane (CID 57124040) is (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane.
What is the SMILES notation for (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane?
The canonical SMILES for (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane is O=[N+]([O-])c1c(Cl)ccc(OC[C@H]2CO2)c1OCc1ccccc1.
What is the InChIKey of (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane?
The InChIKey is OLTVGOSFDIEBGN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14ClNO5/c17-13-6-7-14(22-10-12-9-21-12)16(15(13)18(19)20)23-8-11-4-2-1-3-5-11/h1-7,12H,8-10H2/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane?
(2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane has a molecular weight of 335.74 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-3-nitro-2-phenylmethoxyphenoxy)methyl]oxirane is sourced from PubChem (CID 57124040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).