prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate

C17H13FO3 — CID 91681581

IUPACprop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FO3/c1-2-10-20-17(19)14-4-3-5-16(11-14)21-12-13-6-8-15(18)9-7-13/h1,3-9,11H,10,12H2
InChIKeyRLZRVOVZHKSFLX-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.19
Rot. Bonds5

About prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate

prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 91681581) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
PubChem CID91681581
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Nameprop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FO3/c1-2-10-20-17(19)14-4-3-5-16(11-14)21-12-13-6-8-15(18)9-7-13/h1,3-9,11H,10,12H2
InChIKeyRLZRVOVZHKSFLX-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate 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

3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
CID 91681572
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547
2-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-ol
CID 118140792
prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816794
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
3-[(4-fluorophenyl)methoxy]-N-(3-methylbutan-2-yl)benzamide
CID 43035024
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 31857522

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate (CID 91681581) is prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate is C#CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is RLZRVOVZHKSFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3/c1-2-10-20-17(19)14-4-3-5-16(11-14)21-12-13-6-8-15(18)9-7-13/h1,3-9,11H,10,12H2.
What are the key properties of prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate?
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 284.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 91681581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).