6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

C33H37F — CID 139876482

IUPAC6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H37F/c1-3-5-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(6-4-2)9-11-26/h3,14-17,19,21-26H,1,4-13H2,2H3
InChIKeyHQYCFVKSWYEUCR-UHFFFAOYSA-N
MW452.66 g/mol
LogP9.04
Rot. Bonds8

About 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876482) has the molecular formula C33H37F and a molecular weight of 452.66 g/mol. Its IUPAC name is 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876482
Molecular FormulaC33H37F
Molecular Weight452.66 g/mol
Exact Mass452.29
IUPAC Name6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C33H37F/c1-3-5-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(6-4-2)9-11-26/h3,14-17,19,21-26H,1,4-13H2,2H3
InChIKeyHQYCFVKSWYEUCR-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 59.04
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'}

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Related Compounds

1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207
1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876960
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876482) is 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is C=CCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1.
What is the InChIKey of 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is HQYCFVKSWYEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F/c1-3-5-7-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-16-14-27(15-17-28)13-12-26-10-8-25(6-4-2)9-11-26/h3,14-17,19,21-26H,1,4-13H2,2H3.
What are the key properties of 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 452.66 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).