[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate

C17H23NO6 — CID 67022727

IUPAC[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
SMILESCCOc1cc(C2CC(OC(C)=O)CCC2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H23NO6/c1-4-23-17-9-12(5-8-16(17)22-3)14-10-13(24-11(2)19)6-7-15(14)18(20)21/h5,8-9,13-15H,4,6-7,10H2,1-3H3
InChIKeyPLEXSXUTNGMEPN-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.94
Rot. Bonds6

About [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate

[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate (PubChem CID 67022727) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate.

Molecular Properties

Compound Name[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
PubChem CID67022727
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
SMILESCCOc1cc(C2CC(OC(C)=O)CCC2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H23NO6/c1-4-23-17-9-12(5-8-16(17)22-3)14-10-13(24-11(2)19)6-7-15(14)18(20)21/h5,8-9,13-15H,4,6-7,10H2,1-3H3
InChIKeyPLEXSXUTNGMEPN-UHFFFAOYSA-N
XLogP2.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate?
The IUPAC name of [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate (CID 67022727) is [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate.
What is the SMILES notation for [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate?
The canonical SMILES for [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate is CCOc1cc(C2CC(OC(C)=O)CCC2[N+](=O)[O-])ccc1OC.
What is the InChIKey of [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate?
The InChIKey is PLEXSXUTNGMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-4-23-17-9-12(5-8-16(17)22-3)14-10-13(24-11(2)19)6-7-15(14)18(20)21/h5,8-9,13-15H,4,6-7,10H2,1-3H3.
What are the key properties of [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate?
[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate has a molecular weight of 337.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate is sourced from PubChem (CID 67022727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).