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

C24H26ClFO — CID 139730102

IUPAC1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C24H26ClFO/c1-2-3-16-27-23-14-11-20(12-15-23)19-7-4-18(5-8-19)6-9-21-10-13-22(25)17-24(21)26/h4-5,7-8,10,13,17,20,23H,2-3,11-12,14-16H2,1H3
InChIKeyZQJXUMHQPRFDSK-UHFFFAOYSA-N
MW384.92 g/mol
LogP6.72
Rot. Bonds5

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

1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene (PubChem CID 139730102) has the molecular formula C24H26ClFO and a molecular weight of 384.92 g/mol. Its IUPAC name is 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
PubChem CID139730102
Molecular FormulaC24H26ClFO
Molecular Weight384.92 g/mol
Exact Mass384.17
IUPAC Name1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C24H26ClFO/c1-2-3-16-27-23-14-11-20(12-15-23)19-7-4-18(5-8-19)6-9-21-10-13-22(25)17-24(21)26/h4-5,7-8,10,13,17,20,23H,2-3,11-12,14-16H2,1H3
InChIKeyZQJXUMHQPRFDSK-UHFFFAOYSA-N
XLogP6.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.92
LogP ≤ 56.72
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'}

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Related Compounds

4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 139730148
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
2-butoxy-6-(4-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865136
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene (CID 139730102) is 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene is CCCCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene?
The InChIKey is ZQJXUMHQPRFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFO/c1-2-3-16-27-23-14-11-20(12-15-23)19-7-4-18(5-8-19)6-9-21-10-13-22(25)17-24(21)26/h4-5,7-8,10,13,17,20,23H,2-3,11-12,14-16H2,1H3.
What are the key properties of 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene?
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene has a molecular weight of 384.92 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 139730102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).