4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene

C17H14ClFO — CID 139730199

IUPAC4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
SMILESCCOCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H14ClFO/c1-2-20-12-14-5-3-13(4-6-14)7-8-15-9-10-16(18)11-17(15)19/h3-6,9-11H,2,12H2,1H3
InChIKeyIKSQYUSFYZKWFQ-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.42
Rot. Bonds3

About 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene

4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene (PubChem CID 139730199) has the molecular formula C17H14ClFO and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
PubChem CID139730199
Molecular FormulaC17H14ClFO
Molecular Weight288.75 g/mol
Exact Mass288.07
IUPAC Name4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
SMILESCCOCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H14ClFO/c1-2-20-12-14-5-3-13(4-6-14)7-8-15-9-10-16(18)11-17(15)19/h3-6,9-11H,2,12H2,1H3
InChIKeyIKSQYUSFYZKWFQ-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 20603172
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene (CID 139730199) is 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene is CCOCc1ccc(C#Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene?
The InChIKey is IKSQYUSFYZKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO/c1-2-20-12-14-5-3-13(4-6-14)7-8-15-9-10-16(18)11-17(15)19/h3-6,9-11H,2,12H2,1H3.
What are the key properties of 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene?
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene has a molecular weight of 288.75 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene is sourced from PubChem (CID 139730199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).