2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene

C33H47F — CID 139862364

IUPAC2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
SMILESC=CCCc1ccc2cc(CCC3CCC(C4CCC(CCCCC)CC4)CC3)ccc2c1F
InChIInChI=1S/C33H47F/c1-3-5-7-8-25-12-17-28(18-13-25)29-19-14-26(15-20-29)10-11-27-16-23-32-31(24-27)22-21-30(33(32)34)9-6-4-2/h4,16,21-26,28-29H,2-3,5-15,17-20H2,1H3
InChIKeyBGZGBEWYZBCOCH-UHFFFAOYSA-N
MW462.74 g/mol
LogP10.22
Rot. Bonds11

About 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene

2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139862364) has the molecular formula C33H47F and a molecular weight of 462.74 g/mol. Its IUPAC name is 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
PubChem CID139862364
Molecular FormulaC33H47F
Molecular Weight462.74 g/mol
Exact Mass462.37
IUPAC Name2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
SMILESC=CCCc1ccc2cc(CCC3CCC(C4CCC(CCCCC)CC4)CC3)ccc2c1F
InChIInChI=1S/C33H47F/c1-3-5-7-8-25-12-17-28(18-13-25)29-19-14-26(15-20-29)10-11-27-16-23-32-31(24-27)22-21-30(33(32)34)9-6-4-2/h4,16,21-26,28-29H,2-3,5-15,17-20H2,1H3
InChIKeyBGZGBEWYZBCOCH-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]-2-propylnaphthalene
CID 139863231
1-fluoro-2-methoxy-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863128
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139871039
1-fluoro-6-[(E)-pent-3-enyl]-2-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863817
6-ethyl-1-fluoro-2-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863827
1-fluoro-2-pentyl-6-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]naphthalene
CID 139861681
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene?
The IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene (CID 139862364) is 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene.
What is the SMILES notation for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene?
The canonical SMILES for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene is C=CCCc1ccc2cc(CCC3CCC(C4CCC(CCCCC)CC4)CC3)ccc2c1F.
What is the InChIKey of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene?
The InChIKey is BGZGBEWYZBCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F/c1-3-5-7-8-25-12-17-28(18-13-25)29-19-14-26(15-20-29)10-11-27-16-23-32-31(24-27)22-21-30(33(32)34)9-6-4-2/h4,16,21-26,28-29H,2-3,5-15,17-20H2,1H3.
What are the key properties of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene?
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 462.74 g/mol, XLogP of 10.22, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139862364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).