1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine

C93H105ClN6O16 — CID 160622756

About 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine

1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine (PubChem CID 160622756) has the molecular formula C93H105ClN6O16 and a molecular weight of 1598.34 g/mol. Its IUPAC name is 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine
• PubChem CID: 160622756
• Molecular Formula: C93H105ClN6O16
• Molecular Weight: 1598.34 g/mol
• Exact Mass: 1596.73
• IUPAC Name: 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine
• SMILES: CCCCCCCCOc1ccc(-c2ccc(O)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OCc3cc(N)cc(N)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1.O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1.Oc1ccc(-c2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H30N2O6.C27H34N2O2.C20H26O2.C12H10O2.C7H5ClN2O4/c1-2-3-4-5-6-7-16-34-26-12-8-22(9-13-26)23-10-14-27(15-11-23)35-20-21-17-24(28(30)31)19-25(18-21)29(32)33;1-2-3-4-5-6-7-16-30-26-12-8-22(9-13-26)23-10-14-27(15-11-23)31-20-21-17-24(28)19-25(29)18-21;1-2-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21)13-9-17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h8-15,17-19H,2-7,16,20H2,1H3;8-15,17-19H,2-7,16,20,28-29H2,1H3;8-15,21H,2-7,16H2,1H3;1-8,13-14H;1-3H,4H2
• InChIKey: RGXJCSRZQCYWPA-UHFFFAOYSA-N
• XLogP: 25.13
• TPSA: 331.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.34
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine?

The IUPAC name of 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine (CID 160622756) is 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine.

What is the SMILES notation for 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine?

The canonical SMILES for 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine is CCCCCCCCOc1ccc(-c2ccc(O)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OCc3cc(N)cc(N)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1.O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1.Oc1ccc(-c2ccc(O)cc2)cc1.

What is the InChIKey of 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine?

The InChIKey is RGXJCSRZQCYWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6.C27H34N2O2.C20H26O2.C12H10O2.C7H5ClN2O4/c1-2-3-4-5-6-7-16-34-26-12-8-22(9-13-26)23-10-14-27(15-11-23)35-20-21-17-24(28(30)31)19-25(18-21)29(32)33;1-2-3-4-5-6-7-16-30-26-12-8-22(9-13-26)23-10-14-27(15-11-23)31-20-21-17-24(28)19-25(29)18-21;1-2-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21)13-9-17;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h8-15,17-19H,2-7,16,20H2,1H3;8-15,17-19H,2-7,16,20,28-29H2,1H3;8-15,21H,2-7,16H2,1H3;1-8,13-14H;1-3H,4H2.

What are the key properties of 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine?

1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine has a molecular weight of 1598.34 g/mol, XLogP of 25.13, 39 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-3,5-dinitrobenzene;1,3-dinitro-5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene;4-(4-hydroxyphenyl)phenol;4-(4-octoxyphenyl)phenol;5-[[4-(4-octoxyphenyl)phenoxy]methyl]benzene-1,3-diamine is sourced from PubChem (CID 160622756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).