1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene

C32H32N2O6 — CID 14418967

IUPAC1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
SMILESCCCCCCC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H32N2O6/c1-3-4-5-6-23-32(2,24-7-15-28(16-8-24)39-30-19-11-26(12-20-30)33(35)36)25-9-17-29(18-10-25)40-31-21-13-27(14-22-31)34(37)38/h7-22H,3-6,23H2,1-2H3
InChIKeyTZWRTKJDTMGZRD-UHFFFAOYSA-N
MW540.62 g/mol
LogP9.36
Rot. Bonds13

About 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene

1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene (PubChem CID 14418967) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
PubChem CID14418967
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
SMILESCCCCCCC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H32N2O6/c1-3-4-5-6-23-32(2,24-7-15-28(16-8-24)39-30-19-11-26(12-20-30)33(35)36)25-9-17-29(18-10-25)40-31-21-13-27(14-22-31)34(37)38/h7-22H,3-6,23H2,1-2H3
InChIKeyTZWRTKJDTMGZRD-UHFFFAOYSA-N
XLogP9.36
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
1-nitro-4-octadecoxybenzene
CID 4258205
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]dodecan-2-yl]phenoxy]ethanol
CID 139685224
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54114865
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
(4-nitrophenyl) hexacosanoate
CID 10907416
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
(4-nitrophenyl) 2-propyloctanoate
CID 151106755

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene?
The IUPAC name of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene (CID 14418967) is 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene.
What is the SMILES notation for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene?
The canonical SMILES for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene is CCCCCCC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene?
The InChIKey is TZWRTKJDTMGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-3-4-5-6-23-32(2,24-7-15-28(16-8-24)39-30-19-11-26(12-20-30)33(35)36)25-9-17-29(18-10-25)40-31-21-13-27(14-22-31)34(37)38/h7-22H,3-6,23H2,1-2H3.
What are the key properties of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene?
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene has a molecular weight of 540.62 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene is sourced from PubChem (CID 14418967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).