4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene

C26H28ClFO — CID 139730148

IUPAC4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC=CCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C26H28ClFO/c1-2-3-4-5-18-29-25-16-13-22(14-17-25)21-9-6-20(7-10-21)8-11-23-12-15-24(27)19-26(23)28/h4-7,9-10,12,15,19,22,25H,2-3,13-14,16-18H2,1H3
InChIKeyKVMCPEHGXWINFY-UHFFFAOYSA-N
MW410.96 g/mol
LogP7.28
Rot. Bonds6

About 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene

4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 139730148) has the molecular formula C26H28ClFO and a molecular weight of 410.96 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID139730148
Molecular FormulaC26H28ClFO
Molecular Weight410.96 g/mol
Exact Mass410.18
IUPAC Name4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC=CCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C26H28ClFO/c1-2-3-4-5-18-29-25-16-13-22(14-17-25)21-9-6-20(7-10-21)8-11-23-12-15-24(27)19-26(23)28/h4-7,9-10,12,15,19,22,25H,2-3,13-14,16-18H2,1H3
InChIKeyKVMCPEHGXWINFY-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.96
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
4-[5-[4-[(E)-hex-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371627
4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
CID 70371628
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene (CID 139730148) is 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene is CCCC=CCOC1CCC(c2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is KVMCPEHGXWINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFO/c1-2-3-4-5-18-29-25-16-13-22(14-17-25)21-9-6-20(7-10-21)8-11-23-12-15-24(27)19-26(23)28/h4-7,9-10,12,15,19,22,25H,2-3,13-14,16-18H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene?
4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 410.96 g/mol, XLogP of 7.28, 6 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-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139730148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).