1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene

C25H26ClF — CID 19386284

IUPAC1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESC=CCCCC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2
InChIKeyMWQPZBGLQAQUOH-UHFFFAOYSA-N
MW380.93 g/mol
LogP7.66
Rot. Bonds5

About 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene

1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene (PubChem CID 19386284) has the molecular formula C25H26ClF and a molecular weight of 380.93 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
PubChem CID19386284
Molecular FormulaC25H26ClF
Molecular Weight380.93 g/mol
Exact Mass380.17
IUPAC Name1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESC=CCCCC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2
InChIKeyMWQPZBGLQAQUOH-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.93
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
CID 19386475
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
2-(4-chloro-3-fluorophenyl)-5-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene (CID 19386284) is 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene is C=CCCCC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
The InChIKey is MWQPZBGLQAQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-17-24(26)25(27)18-23/h2,12-20H,1,3-9H2.
What are the key properties of 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene?
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene has a molecular weight of 380.93 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19386284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).