1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol

C20H18O2 — CID 25257990

IUPAC1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CCOCc1ccccc1
InChIInChI=1S/C20H18O2/c1-2-9-20(21)19-14-7-6-12-18(19)13-8-15-22-16-17-10-4-3-5-11-17/h1,3-7,10-12,14,20-21H,9,15-16H2
InChIKeyZTEJAKYLVFDQIR-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol

1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol (PubChem CID 25257990) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
PubChem CID25257990
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CCOCc1ccccc1
InChIInChI=1S/C20H18O2/c1-2-9-20(21)19-14-7-6-12-18(19)13-8-15-22-16-17-10-4-3-5-11-17/h1,3-7,10-12,14,20-21H,9,15-16H2
InChIKeyZTEJAKYLVFDQIR-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-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

6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline
CID 16723381
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol
CID 11391000
but-3-ynoxymethylbenzene
CID 11008213
8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
CID 56647739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol (CID 25257990) is 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol is C#CCC(O)c1ccccc1C#CCOCc1ccccc1.
What is the InChIKey of 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The InChIKey is ZTEJAKYLVFDQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-2-9-20(21)19-14-7-6-12-18(19)13-8-15-22-16-17-10-4-3-5-11-17/h1,3-7,10-12,14,20-21H,9,15-16H2.
What are the key properties of 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol has a molecular weight of 290.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 25257990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).