(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one

C24H25NO3 — CID 134921917

IUPAC(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
SMILESO=C1[C@H]2CCC[C@]1(CCC/C=C/c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO3/c26-23-21-11-7-17-24(23,16-6-2-5-10-18-8-3-1-4-9-18)22(21)19-12-14-20(15-13-19)25(27)28/h1,3-5,8-10,12-15,21-22H,2,6-7,11,16-17H2/b10-5+/t21-,22+,24+/m0/s1
InChIKeyDBUYEIVOHSUHEO-VLBLUZLQSA-N
MW375.47 g/mol
LogP5.93
Rot. Bonds7

About (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one

(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one (PubChem CID 134921917) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
PubChem CID134921917
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
SMILESO=C1[C@H]2CCC[C@]1(CCC/C=C/c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO3/c26-23-21-11-7-17-24(23,16-6-2-5-10-18-8-3-1-4-9-18)22(21)19-12-14-20(15-13-19)25(27)28/h1,3-5,8-10,12-15,21-22H,2,6-7,11,16-17H2/b10-5+/t21-,22+,24+/m0/s1
InChIKeyDBUYEIVOHSUHEO-VLBLUZLQSA-N
XLogP5.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1R,5S,7S)-7-(4-methylphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
CID 134921991
(1R,5S,7R)-7-(4-methoxyphenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one
CID 11451258
(E)-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]-7-phenylhept-6-enoic acid
CID 11211546
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene
CID 11070291
[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
2-[(E)-3-(4-nitrophenyl)prop-2-enyl]-2-phenyl-1,3-dioxolane
CID 19745114
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
1-hex-1-enyl-3-nitrobenzene
CID 54569294

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one (CID 134921917) is (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one is O=C1[C@H]2CCC[C@]1(CCC/C=C/c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
The InChIKey is DBUYEIVOHSUHEO-VLBLUZLQSA-N. The full InChI is InChI=1S/C24H25NO3/c26-23-21-11-7-17-24(23,16-6-2-5-10-18-8-3-1-4-9-18)22(21)19-12-14-20(15-13-19)25(27)28/h1,3-5,8-10,12-15,21-22H,2,6-7,11,16-17H2/b10-5+/t21-,22+,24+/m0/s1.
What are the key properties of (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one?
(1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one has a molecular weight of 375.47 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-7-(4-nitrophenyl)-1-[(E)-5-phenylpent-4-enyl]bicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 134921917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).