1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene

C17H14ClFO2 — CID 104794301

IUPAC1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(COc2cccc(C#CCCl)c2)c1F
InChIInChI=1S/C17H14ClFO2/c1-20-16-9-3-7-14(17(16)19)12-21-15-8-2-5-13(11-15)6-4-10-18/h2-3,5,7-9,11H,10,12H2,1H3
InChIKeyWGZFQDZJMTUSCW-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.00
Rot. Bonds4

About 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene

1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene (PubChem CID 104794301) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
PubChem CID104794301
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(COc2cccc(C#CCCl)c2)c1F
InChIInChI=1S/C17H14ClFO2/c1-20-16-9-3-7-14(17(16)19)12-21-15-8-2-5-13(11-15)6-4-10-18/h2-3,5,7-9,11H,10,12H2,1H3
InChIKeyWGZFQDZJMTUSCW-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
3-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792137
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
4-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792136
[3-[(2-fluoro-3-methoxyphenyl)methoxy]phenyl]boronic acid
CID 104792588
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
1-[[4-(bromomethyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104792542
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
CID 63418923
2-fluoro-5-[(2-fluoro-3-methoxyphenyl)methoxy]aniline
CID 58021961
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
CID 82811273
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene (CID 104794301) is 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene is COc1cccc(COc2cccc(C#CCCl)c2)c1F.
What is the InChIKey of 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene?
The InChIKey is WGZFQDZJMTUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-20-16-9-3-7-14(17(16)19)12-21-15-8-2-5-13(11-15)6-4-10-18/h2-3,5,7-9,11H,10,12H2,1H3.
What are the key properties of 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene?
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene has a molecular weight of 304.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104794301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).