[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate

C24H22N2O8 — CID 11113382

IUPAC[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
SMILESCOc1ccc2ccc(O[C@@H]3CCCC[C@H]3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2c1
InChIInChI=1S/C24H22N2O8/c1-32-20-8-6-15-7-9-21(13-16(15)12-20)33-22-4-2-3-5-23(22)34-24(27)17-10-18(25(28)29)14-19(11-17)26(30)31/h6-14,22-23H,2-5H2,1H3/t22-,23-/m1/s1
InChIKeyYFQOLMNPHSPDGY-DHIUTWEWSA-N
MW466.45 g/mol
LogP5.21
Rot. Bonds7

About [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate

[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate (PubChem CID 11113382) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
PubChem CID11113382
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
SMILESCOc1ccc2ccc(O[C@@H]3CCCC[C@H]3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2c1
InChIInChI=1S/C24H22N2O8/c1-32-20-8-6-15-7-9-21(13-16(15)12-20)33-22-4-2-3-5-23(22)34-24(27)17-10-18(25(28)29)14-19(11-17)26(30)31/h6-14,22-23H,2-5H2,1H3/t22-,23-/m1/s1
InChIKeyYFQOLMNPHSPDGY-DHIUTWEWSA-N
XLogP5.21
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199082
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
(2-methoxycyclohexyl) 3,5-dimethoxybenzoate
CID 87001615
(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
CID 63110730
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
CID 107201348
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
CID 101092690

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate (CID 11113382) is [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate is COc1ccc2ccc(O[C@@H]3CCCC[C@H]3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2c1.
What is the InChIKey of [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is YFQOLMNPHSPDGY-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-32-20-8-6-15-7-9-21(13-16(15)12-20)33-22-4-2-3-5-23(22)34-24(27)17-10-18(25(28)29)14-19(11-17)26(30)31/h6-14,22-23H,2-5H2,1H3/t22-,23-/m1/s1.
What are the key properties of [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate?
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 466.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 11113382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).