4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene

C25H26ClFO — CID 139807608

IUPAC4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
SMILESC/C=C/OC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C25H26ClFO/c1-2-17-28-24-15-10-21(11-16-24)8-5-19-3-6-20(7-4-19)9-12-22-13-14-23(26)18-25(22)27/h2-4,6-7,13-14,17-18,21,24H,5,8,10-11,15-16H2,1H3/b17-2+
InChIKeyHLDHWCXLWOUPOA-LAZPYJJCSA-N
MW396.93 g/mol
LogP6.92
Rot. Bonds5

About 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene

4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene (PubChem CID 139807608) has the molecular formula C25H26ClFO and a molecular weight of 396.93 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
PubChem CID139807608
Molecular FormulaC25H26ClFO
Molecular Weight396.93 g/mol
Exact Mass396.17
IUPAC Name4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
SMILESC/C=C/OC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C25H26ClFO/c1-2-17-28-24-15-10-21(11-16-24)8-5-19-3-6-20(7-4-19)9-12-22-13-14-23(26)18-25(22)27/h2-4,6-7,13-14,17-18,21,24H,5,8,10-11,15-16H2,1H3/b17-2+
InChIKeyHLDHWCXLWOUPOA-LAZPYJJCSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139807519
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
4-[2-(4-ethenylcyclohexyl)ethyl]-2-fluoro-1-(2-phenylethynyl)benzene
CID 89022904
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene (CID 139807608) is 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene is C/C=C/OC1CCC(CCc2ccc(C#Cc3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The InChIKey is HLDHWCXLWOUPOA-LAZPYJJCSA-N. The full InChI is InChI=1S/C25H26ClFO/c1-2-17-28-24-15-10-21(11-16-24)8-5-19-3-6-20(7-4-19)9-12-22-13-14-23(26)18-25(22)27/h2-4,6-7,13-14,17-18,21,24H,5,8,10-11,15-16H2,1H3/b17-2+.
What are the key properties of 4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene has a molecular weight of 396.93 g/mol, XLogP of 6.92, 5 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-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139807608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).