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

C23H20FNO4 — CID 139705864

IUPAC[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
SMILESO=C(O[C@H]1CCCC[C@H]1c1c(F)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20FNO4/c24-20-14-11-15-5-1-2-6-18(15)22(20)19-7-3-4-8-21(19)29-23(26)16-9-12-17(13-10-16)25(27)28/h1-2,5-6,9-14,19,21H,3-4,7-8H2/t19-,21+/m1/s1
InChIKeyPABRWTZWHCYXLS-CTNGQTDRSA-N
MW393.41 g/mol
LogP5.77
Rot. Bonds4

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

[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate (PubChem CID 139705864) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
PubChem CID139705864
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
SMILESO=C(O[C@H]1CCCC[C@H]1c1c(F)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20FNO4/c24-20-14-11-15-5-1-2-6-18(15)22(20)19-7-3-4-8-21(19)29-23(26)16-9-12-17(13-10-16)25(27)28/h1-2,5-6,9-14,19,21H,3-4,7-8H2/t19-,21+/m1/s1
InChIKeyPABRWTZWHCYXLS-CTNGQTDRSA-N
XLogP5.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705870
[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705997
[(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
[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
CID 44724520
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
CID 61340660
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate (CID 139705864) is [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate is O=C(O[C@H]1CCCC[C@H]1c1c(F)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate?
The InChIKey is PABRWTZWHCYXLS-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H20FNO4/c24-20-14-11-15-5-1-2-6-18(15)22(20)19-7-3-4-8-21(19)29-23(26)16-9-12-17(13-10-16)25(27)28/h1-2,5-6,9-14,19,21H,3-4,7-8H2/t19-,21+/m1/s1.
What are the key properties of [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate?
[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate has a molecular weight of 393.41 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 139705864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).