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

C19H18ClF — CID 139730169

IUPAC4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H18ClF/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20)14-19(17)21/h6-9,12-14H,2-5H2,1H3
InChIKeyZESMRNVQUYZCGB-UHFFFAOYSA-N
MW300.80 g/mol
LogP5.61
Rot. Bonds4

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

4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 139730169) has the molecular formula C19H18ClF and a molecular weight of 300.80 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID139730169
Molecular FormulaC19H18ClF
Molecular Weight300.80 g/mol
Exact Mass300.11
IUPAC Name4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H18ClF/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20)14-19(17)21/h6-9,12-14H,2-5H2,1H3
InChIKeyZESMRNVQUYZCGB-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.80
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene (CID 139730169) is 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is ZESMRNVQUYZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(20)14-19(17)21/h6-9,12-14H,2-5H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene?
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 300.80 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 139730169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).