[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene

C22H23NO3 — CID 139037988

IUPAC[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene
SMILESO=[N+]([O-])[C@]1(C/C=C/c2ccccc2)CCC=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H23NO3/c24-23(25)22(17-9-14-19-10-3-1-4-11-19)16-8-7-15-21(22)26-18-20-12-5-2-6-13-20/h1-7,9-15,21H,8,16-18H2/b14-9+/t21-,22-/m0/s1
InChIKeyIBGLTDDRZIDRSN-UOSGHKTGSA-N
MW349.43 g/mol
LogP5.04
Rot. Bonds7

About [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene

[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene (PubChem CID 139037988) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene
PubChem CID139037988
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene
SMILESO=[N+]([O-])[C@]1(C/C=C/c2ccccc2)CCC=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H23NO3/c24-23(25)22(17-9-14-19-10-3-1-4-11-19)16-8-7-15-21(22)26-18-20-12-5-2-6-13-20/h1-7,9-15,21H,8,16-18H2/b14-9+/t21-,22-/m0/s1
InChIKeyIBGLTDDRZIDRSN-UOSGHKTGSA-N
XLogP5.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone
CID 100993270
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
3-phenylmethoxycycloheptene
CID 12512694
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
[(1R,2S,5R)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxymethylbenzene
CID 11266699
1-nitro-3-[(1S,6S)-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]propan-2-ol
CID 11822894
[4-[(Z)-3-phenylprop-2-enyl]phenyl] nitrate
CID 69019265
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
CID 154135688
5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
CID 165445741
5-[2-(bromomethyl)phenyl]-2-fluoro-5-nitro-6-phenylmethoxycyclohexa-1,3-diene
CID 175702540

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene?
The IUPAC name of [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene (CID 139037988) is [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene.
What is the SMILES notation for [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene?
The canonical SMILES for [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene is O=[N+]([O-])[C@]1(C/C=C/c2ccccc2)CCC=C[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene?
The InChIKey is IBGLTDDRZIDRSN-UOSGHKTGSA-N. The full InChI is InChI=1S/C22H23NO3/c24-23(25)22(17-9-14-19-10-3-1-4-11-19)16-8-7-15-21(22)26-18-20-12-5-2-6-13-20/h1-7,9-15,21H,8,16-18H2/b14-9+/t21-,22-/m0/s1.
What are the key properties of [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene?
[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene has a molecular weight of 349.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene is sourced from PubChem (CID 139037988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).