(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate

C26H41NO7 — CID 122661017

IUPAC(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate
SMILESCCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H41NO7/c1-2-13-23(33-26(28)34-24-18-16-22(17-19-24)27(29)30)14-9-7-5-3-4-6-8-11-20-31-25-15-10-12-21-32-25/h16-19,23,25H,2-15,20-21H2,1H3
InChIKeyCLRNPLBQICRBFG-UHFFFAOYSA-N
MW479.61 g/mol
LogP7.33
Rot. Bonds17

About (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate

(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate (PubChem CID 122661017) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate
PubChem CID122661017
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate
SMILESCCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H41NO7/c1-2-13-23(33-26(28)34-24-18-16-22(17-19-24)27(29)30)14-9-7-5-3-4-6-8-11-20-31-25-15-10-12-21-32-25/h16-19,23,25H,2-15,20-21H2,1H3
InChIKeyCLRNPLBQICRBFG-UHFFFAOYSA-N
XLogP7.33
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate?
The IUPAC name of (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate (CID 122661017) is (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate.
What is the SMILES notation for (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate?
The canonical SMILES for (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate is CCCC(CCCCCCCCCCOC1CCCCO1)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate?
The InChIKey is CLRNPLBQICRBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO7/c1-2-13-23(33-26(28)34-24-18-16-22(17-19-24)27(29)30)14-9-7-5-3-4-6-8-11-20-31-25-15-10-12-21-32-25/h16-19,23,25H,2-15,20-21H2,1H3.
What are the key properties of (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate?
(4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate has a molecular weight of 479.61 g/mol, XLogP of 7.33, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 14-(oxan-2-yloxy)tetradecan-4-yl carbonate is sourced from PubChem (CID 122661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).