2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol

C21H21FO3 — CID 142934694

IUPAC2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol
SMILESCOc1ccc(C#Cc2ccc(F)cc2O)cc1OCC1CCCC1
InChIInChI=1S/C21H21FO3/c1-24-20-11-7-15(6-8-17-9-10-18(22)13-19(17)23)12-21(20)25-14-16-4-2-3-5-16/h7,9-13,16,23H,2-5,14H2,1H3
InChIKeyCSPRPGSEDCHPQV-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol

2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol (PubChem CID 142934694) has the molecular formula C21H21FO3 and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol
PubChem CID142934694
Molecular FormulaC21H21FO3
Molecular Weight340.39 g/mol
Exact Mass340.15
IUPAC Name2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol
SMILESCOc1ccc(C#Cc2ccc(F)cc2O)cc1OCC1CCCC1
InChIInChI=1S/C21H21FO3/c1-24-20-11-7-15(6-8-17-9-10-18(22)13-19(17)23)12-21(20)25-14-16-4-2-3-5-16/h7,9-13,16,23H,2-5,14H2,1H3
InChIKeyCSPRPGSEDCHPQV-UHFFFAOYSA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol 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 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol?
The IUPAC name of 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol (CID 142934694) is 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol.
What is the SMILES notation for 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol?
The canonical SMILES for 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol is COc1ccc(C#Cc2ccc(F)cc2O)cc1OCC1CCCC1.
What is the InChIKey of 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol?
The InChIKey is CSPRPGSEDCHPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO3/c1-24-20-11-7-15(6-8-17-9-10-18(22)13-19(17)23)12-21(20)25-14-16-4-2-3-5-16/h7,9-13,16,23H,2-5,14H2,1H3.
What are the key properties of 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol?
2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol has a molecular weight of 340.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol is sourced from PubChem (CID 142934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).