cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one

C20H27NO3 — CID 46243714

IUPACcis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H]([C@H](/C=C/c2ccccc2)C[N+](=O)[O-])C1
InChIInChI=1S/C20H27NO3/c1-20(2,3)17-11-12-19(22)18(13-17)16(14-21(23)24)10-9-15-7-5-4-6-8-15/h4-10,16-18H,11-14H2,1-3H3/b10-9+/t16-,17+,18+/m1/s1
InChIKeyBNUBGRDZBUIZKG-JZDUDEBISA-N
MW329.44 g/mol
LogP4.62
Rot. Bonds5

About cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one

cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one (PubChem CID 46243714) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
PubChem CID46243714
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namecis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H]([C@H](/C=C/c2ccccc2)C[N+](=O)[O-])C1
InChIInChI=1S/C20H27NO3/c1-20(2,3)17-11-12-19(22)18(13-17)16(14-21(23)24)10-9-15-7-5-4-6-8-15/h4-10,16-18H,11-14H2,1-3H3/b10-9+/t16-,17+,18+/m1/s1
InChIKeyBNUBGRDZBUIZKG-JZDUDEBISA-N
XLogP4.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The IUPAC name of cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one (CID 46243714) is cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one is CC(C)(C)[C@H]1CCC(=O)[C@H]([C@H](/C=C/c2ccccc2)C[N+](=O)[O-])C1.
What is the InChIKey of cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
The InChIKey is BNUBGRDZBUIZKG-JZDUDEBISA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,3)17-11-12-19(22)18(13-17)16(14-21(23)24)10-9-15-7-5-4-6-8-15/h4-10,16-18H,11-14H2,1-3H3/b10-9+/t16-,17+,18+/m1/s1.
What are the key properties of cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one?
cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one has a molecular weight of 329.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-4-tert-butyl-2-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 46243714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).