[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate

C26H27NO6 — CID 139705997

IUPAC[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
SMILESCOCCOc1ccc2ccccc2c1[C@H]1CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27NO6/c1-31-16-17-32-24-15-12-18-6-2-3-7-21(18)25(24)22-8-4-5-9-23(22)33-26(28)19-10-13-20(14-11-19)27(29)30/h2-3,6-7,10-15,22-23H,4-5,8-9,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyALZAHTVZRUMKOB-XZOQPEGZSA-N
MW449.50 g/mol
LogP5.66
Rot. Bonds8

About [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate

[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate (PubChem CID 139705997) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
PubChem CID139705997
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
SMILESCOCCOc1ccc2ccccc2c1[C@H]1CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27NO6/c1-31-16-17-32-24-15-12-18-6-2-3-7-21(18)25(24)22-8-4-5-9-23(22)33-26(28)19-10-13-20(14-11-19)27(29)30/h2-3,6-7,10-15,22-23H,4-5,8-9,16-17H2,1H3/t22-,23+/m0/s1
InChIKeyALZAHTVZRUMKOB-XZOQPEGZSA-N
XLogP5.66
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.66
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

[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705870
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CID 139705864
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(1S,2R,5S)-9-oxo-2-bicyclo[3.3.1]nonanyl] 4-nitrobenzoate
CID 98513144
[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309
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CID 44724520
dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate
CID 71714269
cis-(1S,2S)-2-(2-ethoxynaphthalen-1-yl)cyclohexan-1-ol
CID 139705954
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate (CID 139705997) is [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate is COCCOc1ccc2ccccc2c1[C@H]1CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The InChIKey is ALZAHTVZRUMKOB-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H27NO6/c1-31-16-17-32-24-15-12-18-6-2-3-7-21(18)25(24)22-8-4-5-9-23(22)33-26(28)19-10-13-20(14-11-19)27(29)30/h2-3,6-7,10-15,22-23H,4-5,8-9,16-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate has a molecular weight of 449.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 139705997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).