(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol

C21H27NO — CID 16725116

IUPAC(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol
SMILESCCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1
InChIInChI=1S/C21H27NO/c1-2-3-4-8-13-21(19-11-6-5-7-12-19)20(17-23)15-18-10-9-14-22-16-18/h5-14,16,20-21,23H,2-4,15,17H2,1H3/b13-8+/t20-,21+/m0/s1
InChIKeyLZXSQOUVTDYHRJ-BGTMZHHNSA-N
MW309.45 g/mol
LogP4.76
Rot. Bonds9

About (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol

(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol (PubChem CID 16725116) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol.

Molecular Properties

Compound Name(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol
PubChem CID16725116
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol
SMILESCCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1
InChIInChI=1S/C21H27NO/c1-2-3-4-8-13-21(19-11-6-5-7-12-19)20(17-23)15-18-10-9-14-22-16-18/h5-14,16,20-21,23H,2-4,15,17H2,1H3/b13-8+/t20-,21+/m0/s1
InChIKeyLZXSQOUVTDYHRJ-BGTMZHHNSA-N
XLogP4.76
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-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

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol?
The IUPAC name of (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol (CID 16725116) is (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol.
What is the SMILES notation for (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol?
The canonical SMILES for (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol is CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1.
What is the InChIKey of (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol?
The InChIKey is LZXSQOUVTDYHRJ-BGTMZHHNSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-3-4-8-13-21(19-11-6-5-7-12-19)20(17-23)15-18-10-9-14-22-16-18/h5-14,16,20-21,23H,2-4,15,17H2,1H3/b13-8+/t20-,21+/m0/s1.
What are the key properties of (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol?
(E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol has a molecular weight of 309.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-phenyl-2-(pyridin-3-ylmethyl)non-4-en-1-ol is sourced from PubChem (CID 16725116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).