(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol

C20H18O — CID 135019973

IUPAC(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol
SMILESCc1ccccc1[C@@H](O)C#CC#CCCc1ccccc1
InChIInChI=1S/C20H18O/c1-17-11-9-10-15-19(17)20(21)16-8-3-2-5-12-18-13-6-4-7-14-18/h4,6-7,9-11,13-15,20-21H,5,12H2,1H3/t20-/m0/s1
InChIKeyOUTLJOIKPHFULP-FQEVSTJZSA-N
MW274.36 g/mol
LogP3.67
Rot. Bonds3

About (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol

(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol (PubChem CID 135019973) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol
PubChem CID135019973
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol
SMILESCc1ccccc1[C@@H](O)C#CC#CCCc1ccccc1
InChIInChI=1S/C20H18O/c1-17-11-9-10-15-19(17)20(21)16-8-3-2-5-12-18-13-6-4-7-14-18/h4,6-7,9-11,13-15,20-21H,5,12H2,1H3/t20-/m0/s1
InChIKeyOUTLJOIKPHFULP-FQEVSTJZSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-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 (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol?
The IUPAC name of (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol (CID 135019973) is (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol.
What is the SMILES notation for (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol?
The canonical SMILES for (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol is Cc1ccccc1[C@@H](O)C#CC#CCCc1ccccc1.
What is the InChIKey of (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol?
The InChIKey is OUTLJOIKPHFULP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18O/c1-17-11-9-10-15-19(17)20(21)16-8-3-2-5-12-18-13-6-4-7-14-18/h4,6-7,9-11,13-15,20-21H,5,12H2,1H3/t20-/m0/s1.
What are the key properties of (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol?
(1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol has a molecular weight of 274.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methylphenyl)-7-phenylhepta-2,4-diyn-1-ol is sourced from PubChem (CID 135019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).