6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene

C28H34F2O — CID 139961109

IUPAC6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(OC)cc4CC3)c(F)c2)CC1
InChIInChI=1S/C28H34F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-13-14-25(26(29)16-21)23-12-11-22-18-28(31-2)27(30)17-24(22)15-23/h13-20H,3-12H2,1-2H3
InChIKeyQKKKRLZRLXGRPQ-UHFFFAOYSA-N
MW424.58 g/mol
LogP8.31
Rot. Bonds7

About 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene

6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene (PubChem CID 139961109) has the molecular formula C28H34F2O and a molecular weight of 424.58 g/mol. Its IUPAC name is 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
PubChem CID139961109
Molecular FormulaC28H34F2O
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(OC)cc4CC3)c(F)c2)CC1
InChIInChI=1S/C28H34F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-13-14-25(26(29)16-21)23-12-11-22-18-28(31-2)27(30)17-24(22)15-23/h13-20H,3-12H2,1-2H3
InChIKeyQKKKRLZRLXGRPQ-UHFFFAOYSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139952238
6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212
3-[4-(4-ethylcyclohexyl)phenyl]-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961102
3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961426
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
CID 139961787
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
7-ethyl-8-fluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139960382
2-[3-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385033
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene?
The IUPAC name of 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene (CID 139961109) is 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene.
What is the SMILES notation for 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene?
The canonical SMILES for 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene is CCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(OC)cc4CC3)c(F)c2)CC1.
What is the InChIKey of 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene?
The InChIKey is QKKKRLZRLXGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-13-14-25(26(29)16-21)23-12-11-22-18-28(31-2)27(30)17-24(22)15-23/h13-20H,3-12H2,1-2H3.
What are the key properties of 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene?
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene has a molecular weight of 424.58 g/mol, XLogP of 8.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene is sourced from PubChem (CID 139961109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).