1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene

C28H40N2O5 — CID 18979413

IUPAC1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene
SMILESCCCCCCCC(OC(CCCCCCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H40N2O5/c1-3-5-7-9-11-13-27(23-15-19-25(20-16-23)29(31)32)35-28(14-12-10-8-6-4-2)24-17-21-26(22-18-24)30(33)34/h15-22,27-28H,3-14H2,1-2H3
InChIKeyJPVNVULVFPNZRQ-UHFFFAOYSA-N
MW484.64 g/mol
LogP9.02
Rot. Bonds18

About 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene

1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene (PubChem CID 18979413) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene
PubChem CID18979413
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene
SMILESCCCCCCCC(OC(CCCCCCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H40N2O5/c1-3-5-7-9-11-13-27(23-15-19-25(20-16-23)29(31)32)35-28(14-12-10-8-6-4-2)24-17-21-26(22-18-24)30(33)34/h15-22,27-28H,3-14H2,1-2H3
InChIKeyJPVNVULVFPNZRQ-UHFFFAOYSA-N
XLogP9.02
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 59.02
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-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene?
The IUPAC name of 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene (CID 18979413) is 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene.
What is the SMILES notation for 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene?
The canonical SMILES for 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene is CCCCCCCC(OC(CCCCCCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene?
The InChIKey is JPVNVULVFPNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-3-5-7-9-11-13-27(23-15-19-25(20-16-23)29(31)32)35-28(14-12-10-8-6-4-2)24-17-21-26(22-18-24)30(33)34/h15-22,27-28H,3-14H2,1-2H3.
What are the key properties of 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene?
1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene has a molecular weight of 484.64 g/mol, XLogP of 9.02, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[1-[1-(4-nitrophenyl)octoxy]octyl]benzene is sourced from PubChem (CID 18979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).