4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene

C22H24ClFO — CID 139730137

IUPAC4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C22H24ClFO/c1-2-3-4-5-6-7-16-25-21-14-9-18(10-15-21)8-11-19-12-13-20(23)17-22(19)24/h9-10,12-15,17H,2-7,16H2,1H3
InChIKeyYCVFHHQVXRCKDD-UHFFFAOYSA-N
MW358.88 g/mol
LogP6.62
Rot. Bonds8

About 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene

4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene (PubChem CID 139730137) has the molecular formula C22H24ClFO and a molecular weight of 358.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
PubChem CID139730137
Molecular FormulaC22H24ClFO
Molecular Weight358.88 g/mol
Exact Mass358.15
IUPAC Name4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C22H24ClFO/c1-2-3-4-5-6-7-16-25-21-14-9-18(10-15-21)8-11-19-12-13-20(23)17-22(19)24/h9-10,12-15,17H,2-7,16H2,1H3
InChIKeyYCVFHHQVXRCKDD-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.88
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene 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

1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene (CID 139730137) is 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene is CCCCCCCCOc1ccc(C#Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene?
The InChIKey is YCVFHHQVXRCKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFO/c1-2-3-4-5-6-7-16-25-21-14-9-18(10-15-21)8-11-19-12-13-20(23)17-22(19)24/h9-10,12-15,17H,2-7,16H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene?
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene has a molecular weight of 358.88 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 139730137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).