2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene

C40H65FO — CID 142282099

IUPAC2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESC=C(C)CCCC(CCCOC)c1ccc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C40H65FO/c1-5-6-7-11-31-14-16-33(17-15-31)34-18-20-35(21-19-34)36-22-24-37(25-23-36)39-27-26-38(29-40(39)41)32(13-9-28-42-4)12-8-10-30(2)3/h26-27,29,31-37H,2,5-25,28H2,1,3-4H3
InChIKeyPNZSDIMDOCLYQR-UHFFFAOYSA-N
MW580.96 g/mol
LogP12.55
Rot. Bonds16

About 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene

2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 142282099) has the molecular formula C40H65FO and a molecular weight of 580.96 g/mol. Its IUPAC name is 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
PubChem CID142282099
Molecular FormulaC40H65FO
Molecular Weight580.96 g/mol
Exact Mass580.50
IUPAC Name2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESC=C(C)CCCC(CCCOC)c1ccc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C40H65FO/c1-5-6-7-11-31-14-16-33(17-15-31)34-18-20-35(21-19-34)36-22-24-37(25-23-36)39-27-26-38(29-40(39)41)32(13-9-28-42-4)12-8-10-30(2)3/h26-27,29,31-37H,2,5-25,28H2,1,3-4H3
InChIKeyPNZSDIMDOCLYQR-UHFFFAOYSA-N
XLogP12.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 145411451
CID 145411450
CID 145411450
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411489
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
CID 23297316
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
CID 138529438
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene (CID 142282099) is 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene is C=C(C)CCCC(CCCOC)c1ccc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is PNZSDIMDOCLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65FO/c1-5-6-7-11-31-14-16-33(17-15-31)34-18-20-35(21-19-34)36-22-24-37(25-23-36)39-27-26-38(29-40(39)41)32(13-9-28-42-4)12-8-10-30(2)3/h26-27,29,31-37H,2,5-25,28H2,1,3-4H3.
What are the key properties of 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 580.96 g/mol, XLogP of 12.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 142282099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).