1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene

C18H16ClFO — CID 81314382

IUPAC1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
SMILESFc1cc(C#CCCl)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C18H16ClFO/c19-10-4-8-16-12-17(20)14-18(13-16)21-11-5-9-15-6-2-1-3-7-15/h1-3,6-7,12-14H,5,9-11H2
InChIKeySIMUJSDHNOGREN-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.43
Rot. Bonds5

About 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene

1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene (PubChem CID 81314382) has the molecular formula C18H16ClFO and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
PubChem CID81314382
Molecular FormulaC18H16ClFO
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
SMILESFc1cc(C#CCCl)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C18H16ClFO/c19-10-4-8-16-12-17(20)14-18(13-16)21-11-5-9-15-6-2-1-3-7-15/h1-3,6-7,12-14H,5,9-11H2
InChIKeySIMUJSDHNOGREN-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
CID 82899391
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
CID 81315158
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81314905
[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
CID 81332568
3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
CID 102817925
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene (CID 81314382) is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene is Fc1cc(C#CCCl)cc(OCCCc2ccccc2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene?
The InChIKey is SIMUJSDHNOGREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO/c19-10-4-8-16-12-17(20)14-18(13-16)21-11-5-9-15-6-2-1-3-7-15/h1-3,6-7,12-14H,5,9-11H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene has a molecular weight of 302.78 g/mol, XLogP of 4.43, 5 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-fluoro-5-(3-phenylpropoxy)benzene is sourced from PubChem (CID 81314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).