1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene

C18H16ClFO — CID 81314752

IUPAC1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
SMILESCc1cc(C)cc(COc2cc(F)cc(C#CCCl)c2)c1
InChIInChI=1S/C18H16ClFO/c1-13-6-14(2)8-16(7-13)12-21-18-10-15(4-3-5-19)9-17(20)11-18/h6-11H,5,12H2,1-2H3
InChIKeyAKWUKPDZEGXIQF-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene

1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene (PubChem CID 81314752) has the molecular formula C18H16ClFO and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
PubChem CID81314752
Molecular FormulaC18H16ClFO
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
SMILESCc1cc(C)cc(COc2cc(F)cc(C#CCCl)c2)c1
InChIInChI=1S/C18H16ClFO/c1-13-6-14(2)8-16(7-13)12-21-18-10-15(4-3-5-19)9-17(20)11-18/h6-11H,5,12H2,1-2H3
InChIKeyAKWUKPDZEGXIQF-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.61
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 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene 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-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573
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
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene
CID 81326599

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene (CID 81314752) is 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene is Cc1cc(C)cc(COc2cc(F)cc(C#CCCl)c2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene?
The InChIKey is AKWUKPDZEGXIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO/c1-13-6-14(2)8-16(7-13)12-21-18-10-15(4-3-5-19)9-17(20)11-18/h6-11H,5,12H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene?
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene has a molecular weight of 302.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene is sourced from PubChem (CID 81314752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).