2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene

C31H45FO — CID 19008189

IUPAC2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
SMILESCCCCCc1ccc(CCc2ccc(OCC3CCC(CCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C31H45FO/c1-3-5-7-9-25-11-13-27(14-12-25)15-18-28-21-22-31(30(32)23-28)33-24-29-19-16-26(17-20-29)10-8-6-4-2/h11-14,21-23,26,29H,3-10,15-20,24H2,1-2H3
InChIKeyFSQHJVHGUHCWFS-UHFFFAOYSA-N
MW452.70 g/mol
LogP9.11
Rot. Bonds14

About 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene

2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene (PubChem CID 19008189) has the molecular formula C31H45FO and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
PubChem CID19008189
Molecular FormulaC31H45FO
Molecular Weight452.70 g/mol
Exact Mass452.35
IUPAC Name2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
SMILESCCCCCc1ccc(CCc2ccc(OCC3CCC(CCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C31H45FO/c1-3-5-7-9-25-11-13-27(14-12-25)15-18-28-21-22-31(30(32)23-28)33-24-29-19-16-26(17-20-29)10-8-6-4-2/h11-14,21-23,26,29H,3-10,15-20,24H2,1-2H3
InChIKeyFSQHJVHGUHCWFS-UHFFFAOYSA-N
XLogP9.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
CID 15250368
CID 22913746
CID 22913746
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-(4-propylphenyl)benzene
CID 67791440
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139872779
2-fluoro-4-[(4-hexylcyclohexyl)methoxy]-1-(4-propylphenyl)benzene
CID 67791114
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene?
The IUPAC name of 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene (CID 19008189) is 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene.
What is the SMILES notation for 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene?
The canonical SMILES for 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene is CCCCCc1ccc(CCc2ccc(OCC3CCC(CCCCC)CC3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene?
The InChIKey is FSQHJVHGUHCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO/c1-3-5-7-9-25-11-13-27(14-12-25)15-18-28-21-22-31(30(32)23-28)33-24-29-19-16-26(17-20-29)10-8-6-4-2/h11-14,21-23,26,29H,3-10,15-20,24H2,1-2H3.
What are the key properties of 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene?
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene has a molecular weight of 452.70 g/mol, XLogP of 9.11, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene is sourced from PubChem (CID 19008189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).