[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate

C25H25NO6 — CID 139705870

IUPAC[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
SMILESCOCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25NO6/c1-30-16-31-23-15-12-17-6-2-3-7-20(17)24(23)21-8-4-5-9-22(21)32-25(27)18-10-13-19(14-11-18)26(28)29/h2-3,6-7,10-15,21-22H,4-5,8-9,16H2,1H3/t21-,22+/m1/s1
InChIKeyRINFBTUAWNNWQR-YADHBBJMSA-N
MW435.48 g/mol
LogP5.61
Rot. Bonds7

About [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate

[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate (PubChem CID 139705870) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
PubChem CID139705870
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
SMILESCOCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25NO6/c1-30-16-31-23-15-12-17-6-2-3-7-20(17)24(23)21-8-4-5-9-22(21)32-25(27)18-10-13-19(14-11-18)26(28)29/h2-3,6-7,10-15,21-22H,4-5,8-9,16H2,1H3/t21-,22+/m1/s1
InChIKeyRINFBTUAWNNWQR-YADHBBJMSA-N
XLogP5.61
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate (CID 139705870) is [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate is COCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
The InChIKey is RINFBTUAWNNWQR-YADHBBJMSA-N. The full InChI is InChI=1S/C25H25NO6/c1-30-16-31-23-15-12-17-6-2-3-7-20(17)24(23)21-8-4-5-9-22(21)32-25(27)18-10-13-19(14-11-18)26(28)29/h2-3,6-7,10-15,21-22H,4-5,8-9,16H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate?
[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate has a molecular weight of 435.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 139705870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).