6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene

C33H35F — CID 139876937

IUPAC6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
SMILESC=CCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CC/C=C/C)ccc4c3)cc2)CC1
InChIInChI=1S/C33H35F/c1-3-5-7-9-30-21-22-31-24-27(16-23-32(31)33(30)34)11-10-26-14-19-29(20-15-26)28-17-12-25(13-18-28)8-6-4-2/h3-5,14-16,19-25,28H,2,6-9,12-13,17-18H2,1H3/b5-3+
InChIKeyCCVQHFIXWCOALU-HWKANZROSA-N
MW450.64 g/mol
LogP9.13
Rot. Bonds7

About 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene

6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene (PubChem CID 139876937) has the molecular formula C33H35F and a molecular weight of 450.64 g/mol. Its IUPAC name is 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
PubChem CID139876937
Molecular FormulaC33H35F
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
SMILESC=CCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CC/C=C/C)ccc4c3)cc2)CC1
InChIInChI=1S/C33H35F/c1-3-5-7-9-30-21-22-31-24-27(16-23-32(31)33(30)34)11-10-26-14-19-29(20-15-26)28-17-12-25(13-18-28)8-6-4-2/h3-5,14-16,19-25,28H,2,6-9,12-13,17-18H2,1H3/b5-3+
InChIKeyCCVQHFIXWCOALU-HWKANZROSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene with MolForge

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Related Compounds

6-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139863783
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139876757
6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860944
2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876225
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876307
6-[4-(4-ethenylcyclohexyl)phenyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860851
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
6-but-2-enoxy-2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139864036
1-fluoro-2-[(E)-pent-3-enyl]-6-(4-pentylcyclohexyl)naphthalene
CID 139862905
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875921
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene?
The IUPAC name of 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene (CID 139876937) is 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene.
What is the SMILES notation for 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene?
The canonical SMILES for 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene is C=CCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CC/C=C/C)ccc4c3)cc2)CC1.
What is the InChIKey of 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene?
The InChIKey is CCVQHFIXWCOALU-HWKANZROSA-N. The full InChI is InChI=1S/C33H35F/c1-3-5-7-9-30-21-22-31-24-27(16-23-32(31)33(30)34)11-10-26-14-19-29(20-15-26)28-17-12-25(13-18-28)8-6-4-2/h3-5,14-16,19-25,28H,2,6-9,12-13,17-18H2,1H3/b5-3+.
What are the key properties of 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene?
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene has a molecular weight of 450.64 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 139876937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).