4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene

C21H25NO4 — CID 54019614

IUPAC4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene
SMILESC=CCOCCCCCCOc1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C21H25NO4/c1-2-14-25-15-8-3-4-9-16-26-21-17-19(22(23)24)12-13-20(21)18-10-6-5-7-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2
InChIKeyKYAFVOCPAMMCGM-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.40
Rot. Bonds12

About 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene

4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene (PubChem CID 54019614) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene.

Molecular Properties

Compound Name4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene
PubChem CID54019614
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene
SMILESC=CCOCCCCCCOc1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C21H25NO4/c1-2-14-25-15-8-3-4-9-16-26-21-17-19(22(23)24)12-13-20(21)18-10-6-5-7-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2
InChIKeyKYAFVOCPAMMCGM-UHFFFAOYSA-N
XLogP5.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene?
The IUPAC name of 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene (CID 54019614) is 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene.
What is the SMILES notation for 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene?
The canonical SMILES for 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene is C=CCOCCCCCCOc1cc([N+](=O)[O-])ccc1-c1ccccc1.
What is the InChIKey of 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene?
The InChIKey is KYAFVOCPAMMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-14-25-15-8-3-4-9-16-26-21-17-19(22(23)24)12-13-20(21)18-10-6-5-7-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2.
What are the key properties of 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene?
4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene has a molecular weight of 355.43 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-phenyl-2-(6-prop-2-enoxyhexoxy)benzene is sourced from PubChem (CID 54019614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).