(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol

C22H27NO3 — CID 16725117

IUPAC(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol
SMILESCCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-8-11-22(19-9-6-5-7-10-19)20(17-24)16-18-12-14-21(15-13-18)23(25)26/h5-15,20,22,24H,2-4,16-17H2,1H3/b11-8+/t20-,22+/m0/s1
InChIKeyIKTATBHNBVLPNA-JTAIHKRISA-N
MW353.46 g/mol
LogP5.28
Rot. Bonds10

About (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol

(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol (PubChem CID 16725117) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol
PubChem CID16725117
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol
SMILESCCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-2-3-4-8-11-22(19-9-6-5-7-10-19)20(17-24)16-18-12-14-21(15-13-18)23(25)26/h5-15,20,22,24H,2-4,16-17H2,1H3/b11-8+/t20-,22+/m0/s1
InChIKeyIKTATBHNBVLPNA-JTAIHKRISA-N
XLogP5.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol 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

4-Nitrophenethyl alcohol
CID 7494
2-Nitrophenethyl alcohol
CID 27054
1-Nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-benzene
CID 10423330
4,6,6-Trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
CID 10517398
2-(4-Nitrophenyl)-1-phenylethanol
CID 285015
3-(4-Nitrophenyl)propan-1-ol
CID 13423051
3-(3-Nitrophenyl)propan-1-ol
CID 11332842
1-[2-Dimethylamino-1-(4-nitro-phenyl)-ethyl]-cyclohexanol(HCl)
CID 13520325
4-Nitrobenzenebutanol
CID 590869
1-(2-Methoxyethyl)-4-nitrobenzene
CID 3017948
1,3-Propanediol, 2-ethyl-2-(p-nitrophenyl)-
CID 212997
2-(2-Fluoro-4-nitrophenyl)ethan-1-ol
CID 86672158

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol?
The IUPAC name of (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol (CID 16725117) is (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol.
What is the SMILES notation for (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol?
The canonical SMILES for (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol is CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol?
The InChIKey is IKTATBHNBVLPNA-JTAIHKRISA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-3-4-8-11-22(19-9-6-5-7-10-19)20(17-24)16-18-12-14-21(15-13-18)23(25)26/h5-15,20,22,24H,2-4,16-17H2,1H3/b11-8+/t20-,22+/m0/s1.
What are the key properties of (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol?
(E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol has a molecular weight of 353.46 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-[(4-nitrophenyl)methyl]-3-phenylnon-4-en-1-ol is sourced from PubChem (CID 16725117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).