1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene

C28H40O2 — CID 56632002

IUPAC1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
SMILESCCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1
InChIInChI=1S/C28H40O2/c1-3-4-5-6-7-8-11-22-30-26-20-18-24(19-21-26)23-14-16-25(17-15-23)27-12-9-10-13-28(27)29-2/h14-21,27-28H,3-13,22H2,1-2H3/t27-,28+/m1/s1
InChIKeyGUHFIAIVMXIKTD-IZLXSDGUSA-N
MW408.63 g/mol
LogP8.16
Rot. Bonds12

About 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene

1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene (PubChem CID 56632002) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
PubChem CID56632002
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
SMILESCCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1
InChIInChI=1S/C28H40O2/c1-3-4-5-6-7-8-11-22-30-26-20-18-24(19-21-26)23-14-16-25(17-15-23)27-12-9-10-13-28(27)29-2/h14-21,27-28H,3-13,22H2,1-2H3/t27-,28+/m1/s1
InChIKeyGUHFIAIVMXIKTD-IZLXSDGUSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
CID 56637066
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-cyclohexyl-4-heptoxybenzene
CID 56628106
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene (CID 56632002) is 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene is CCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1.
What is the InChIKey of 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene?
The InChIKey is GUHFIAIVMXIKTD-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-4-5-6-7-8-11-22-30-26-20-18-24(19-21-26)23-14-16-25(17-15-23)27-12-9-10-13-28(27)29-2/h14-21,27-28H,3-13,22H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene?
1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene has a molecular weight of 408.63 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene is sourced from PubChem (CID 56632002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).