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

C29H36ClF — CID 67858554

IUPAC1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C29H36ClF/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(30)29(31)22-27/h14-17,20-24H,2-13H2,1H3
InChIKeyQMFNBFKLXNJJLQ-UHFFFAOYSA-N
MW439.06 g/mol
LogP8.98
Rot. Bonds9

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

1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 67858554) has the molecular formula C29H36ClF and a molecular weight of 439.06 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
PubChem CID67858554
Molecular FormulaC29H36ClF
Molecular Weight439.06 g/mol
Exact Mass438.25
IUPAC Name1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C29H36ClF/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(30)29(31)22-27/h14-17,20-24H,2-13H2,1H3
InChIKeyQMFNBFKLXNJJLQ-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.06
LogP ≤ 58.98
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

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene (CID 67858554) is 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene is CCCCCCCC1CCC(CCc2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is QMFNBFKLXNJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(30)29(31)22-27/h14-17,20-24H,2-13H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene?
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 439.06 g/mol, XLogP of 8.98, 9 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-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 67858554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).