4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene

C23H18ClFO — CID 139807576

IUPAC4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
SMILESCOc1ccc(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C23H18ClFO/c1-26-22-14-9-19(10-15-22)7-4-17-2-5-18(6-3-17)8-11-20-12-13-21(24)16-23(20)25/h2-3,5-6,9-10,12-16H,4,7H2,1H3
InChIKeySSQFSYBFZNQRTJ-UHFFFAOYSA-N
MW364.85 g/mol
LogP5.67
Rot. Bonds4

About 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene

4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 139807576) has the molecular formula C23H18ClFO and a molecular weight of 364.85 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
PubChem CID139807576
Molecular FormulaC23H18ClFO
Molecular Weight364.85 g/mol
Exact Mass364.10
IUPAC Name4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
SMILESCOc1ccc(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C23H18ClFO/c1-26-22-14-9-19(10-15-22)7-4-17-2-5-18(6-3-17)8-11-20-12-13-21(24)16-23(20)25/h2-3,5-6,9-10,12-16H,4,7H2,1H3
InChIKeySSQFSYBFZNQRTJ-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.85
LogP ≤ 55.67
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-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
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
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
CID 145312797
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139807519
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene (CID 139807576) is 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene is COc1ccc(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is SSQFSYBFZNQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFO/c1-26-22-14-9-19(10-15-22)7-4-17-2-5-18(6-3-17)8-11-20-12-13-21(24)16-23(20)25/h2-3,5-6,9-10,12-16H,4,7H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene?
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 364.85 g/mol, XLogP of 5.67, 4 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-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139807576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).