7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene

C18H14ClFO — CID 81314905

IUPAC7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESFc1cc(C#CCCl)cc(OCC2Cc3ccccc32)c1
InChIInChI=1S/C18H14ClFO/c19-7-3-4-13-8-16(20)11-17(9-13)21-12-15-10-14-5-1-2-6-18(14)15/h1-2,5-6,8-9,11,15H,7,10,12H2
InChIKeyXORPPROFGOAETK-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.13
Rot. Bonds3

About 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 81314905) has the molecular formula C18H14ClFO and a molecular weight of 300.76 g/mol. Its IUPAC name is 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID81314905
Molecular FormulaC18H14ClFO
Molecular Weight300.76 g/mol
Exact Mass300.07
IUPAC Name7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESFc1cc(C#CCCl)cc(OCC2Cc3ccccc32)c1
InChIInChI=1S/C18H14ClFO/c19-7-3-4-13-8-16(20)11-17(9-13)21-12-15-10-14-5-1-2-6-18(14)15/h1-2,5-6,8-9,11,15H,7,10,12H2
InChIKeyXORPPROFGOAETK-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene 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

1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
CID 81315158
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
7-[(4-bromo-3-fluorophenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419906
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
3-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 66396614
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 66395253
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 81314905) is 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene is Fc1cc(C#CCCl)cc(OCC2Cc3ccccc32)c1.
What is the InChIKey of 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is XORPPROFGOAETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFO/c19-7-3-4-13-8-16(20)11-17(9-13)21-12-15-10-14-5-1-2-6-18(14)15/h1-2,5-6,8-9,11,15H,7,10,12H2.
What are the key properties of 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 300.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 81314905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).