1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene

C32H48N2O5 — CID 135397861

IUPAC1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCCCCCCOCCCCCCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H48N2O5/c35-33(36)31-25-17-15-23-29(31)21-13-9-5-1-3-7-11-19-27-39-28-20-12-8-4-2-6-10-14-22-30-24-16-18-26-32(30)34(37)38/h15-18,23-26H,1-14,19-22,27-28H2
InChIKeyBAUAOYCUYVXLIQ-UHFFFAOYSA-N
MW540.75 g/mol
LogP9.55
Rot. Bonds24

About 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene

1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene (PubChem CID 135397861) has the molecular formula C32H48N2O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene
PubChem CID135397861
Molecular FormulaC32H48N2O5
Molecular Weight540.75 g/mol
Exact Mass540.36
IUPAC Name1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCCCCCCOCCCCCCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H48N2O5/c35-33(36)31-25-17-15-23-29(31)21-13-9-5-1-3-7-11-19-27-39-28-20-12-8-4-2-6-10-14-22-30-24-16-18-26-32(30)34(37)38/h15-18,23-26H,1-14,19-22,27-28H2
InChIKeyBAUAOYCUYVXLIQ-UHFFFAOYSA-N
XLogP9.55
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene?
The IUPAC name of 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene (CID 135397861) is 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene.
What is the SMILES notation for 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene?
The canonical SMILES for 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene is O=[N+]([O-])c1ccccc1CCCCCCCCCCOCCCCCCCCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene?
The InChIKey is BAUAOYCUYVXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5/c35-33(36)31-25-17-15-23-29(31)21-13-9-5-1-3-7-11-19-27-39-28-20-12-8-4-2-6-10-14-22-30-24-16-18-26-32(30)34(37)38/h15-18,23-26H,1-14,19-22,27-28H2.
What are the key properties of 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene?
1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene has a molecular weight of 540.75 g/mol, XLogP of 9.55, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[10-[10-(2-nitrophenyl)decoxy]decyl]benzene is sourced from PubChem (CID 135397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).