2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

C29H37F — CID 139849040

IUPAC2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCc1ccc2c(c1)CCC(c1ccc(C3CCC(CC)CC3)cc1F)C2
InChIInChI=1S/C29H37F/c1-3-5-6-7-22-10-13-25-19-27(15-14-24(25)18-22)28-17-16-26(20-29(28)30)23-11-8-21(4-2)9-12-23/h3,5,10,13,16-18,20-21,23,27H,4,6-9,11-12,14-15,19H2,1-2H3/b5-3+
InChIKeyJBRFFRVFDBLFIF-HWKANZROSA-N
MW404.61 g/mol
LogP8.29
Rot. Bonds6

About 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849040) has the molecular formula C29H37F and a molecular weight of 404.61 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139849040
Molecular FormulaC29H37F
Molecular Weight404.61 g/mol
Exact Mass404.29
IUPAC Name2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCc1ccc2c(c1)CCC(c1ccc(C3CCC(CC)CC3)cc1F)C2
InChIInChI=1S/C29H37F/c1-3-5-6-7-22-10-13-25-19-27(15-14-24(25)18-22)28-17-16-26(20-29(28)30)23-11-8-21(4-2)9-12-23/h3,5,10,13,16-18,20-21,23,27H,4,6-9,11-12,14-15,19H2,1-2H3/b5-3+
InChIKeyJBRFFRVFDBLFIF-HWKANZROSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-6-pent-3-enoxy-1,2,3,4-tetrahydronaphthalene
CID 139849045
2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139848253
6-but-2-enoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848843
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
2-ethyl-6-[6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139848861
2-(4-butyl-2-fluorophenyl)-6-pent-3-enoxy-1,2,3,4-tetrahydronaphthalene
CID 139848315
1-fluoro-2-[6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-pentylnaphthalene
CID 139848807
2-(4-but-3-enyl-2-fluorophenyl)-6-butyl-1,2,3,4-tetrahydronaphthalene
CID 139848528
2-(4-ethyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848552
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
6-fluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848472
2-[4-[(E)-pent-3-enyl]phenyl]-6-(4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853671

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139849040) is 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1ccc2c(c1)CCC(c1ccc(C3CCC(CC)CC3)cc1F)C2.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JBRFFRVFDBLFIF-HWKANZROSA-N. The full InChI is InChI=1S/C29H37F/c1-3-5-6-7-22-10-13-25-19-27(15-14-24(25)18-22)28-17-16-26(20-29(28)30)23-11-8-21(4-2)9-12-23/h3,5,10,13,16-18,20-21,23,27H,4,6-9,11-12,14-15,19H2,1-2H3/b5-3+.
What are the key properties of 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 404.61 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).