2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

C24H28F2 — CID 139849076

IUPAC2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/c1ccc2c(c1)CCC(c1c(F)cc(CCCCC)cc1F)C2
InChIInChI=1S/C24H28F2/c1-3-5-6-8-18-14-22(25)24(23(26)15-18)21-12-11-19-13-17(7-4-2)9-10-20(19)16-21/h4,7,9-10,13-15,21H,3,5-6,8,11-12,16H2,1-2H3/b7-4+
InChIKeyKJBLGVPZXQXAKM-QPJJXVBHSA-N
MW354.48 g/mol
LogP7.00
Rot. Bonds6

About 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849076) has the molecular formula C24H28F2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139849076
Molecular FormulaC24H28F2
Molecular Weight354.48 g/mol
Exact Mass354.22
IUPAC Name2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/c1ccc2c(c1)CCC(c1c(F)cc(CCCCC)cc1F)C2
InChIInChI=1S/C24H28F2/c1-3-5-6-8-18-14-22(25)24(23(26)15-18)21-12-11-19-13-17(7-4-2)9-10-20(19)16-21/h4,7,9-10,13-15,21H,3,5-6,8,11-12,16H2,1-2H3/b7-4+
InChIKeyKJBLGVPZXQXAKM-QPJJXVBHSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849344
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
6-but-3-enyl-2-(2,6-difluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849868
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849264
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139849076) is 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/c1ccc2c(c1)CCC(c1c(F)cc(CCCCC)cc1F)C2.
What is the InChIKey of 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is KJBLGVPZXQXAKM-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H28F2/c1-3-5-6-8-18-14-22(25)24(23(26)15-18)21-12-11-19-13-17(7-4-2)9-10-20(19)16-21/h4,7,9-10,13-15,21H,3,5-6,8,11-12,16H2,1-2H3/b7-4+.
What are the key properties of 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 354.48 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).