6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate

C28H36N2O7 — CID 139674276

IUPAC6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C28H36N2O7/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)36-16-5-3-4-6-17-37-28(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h12-15,18-22H,2-11,16-17H2,1H3
InChIKeyQWQYVGIPFNBWRR-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.37
Rot. Bonds14

About 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate

6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate (PubChem CID 139674276) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
PubChem CID139674276
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C28H36N2O7/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)36-16-5-3-4-6-17-37-28(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h12-15,18-22H,2-11,16-17H2,1H3
InChIKeyQWQYVGIPFNBWRR-UHFFFAOYSA-N
XLogP7.37
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.37
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'}

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Related Compounds

6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
CID 135232125
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate (CID 139674276) is 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate is CCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate?
The InChIKey is QWQYVGIPFNBWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)36-16-5-3-4-6-17-37-28(31)24-18-25(29(32)33)20-26(19-24)30(34)35/h12-15,18-22H,2-11,16-17H2,1H3.
What are the key properties of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate?
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate has a molecular weight of 512.60 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 139674276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).