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

C29H42O2 — CID 56637066

IUPAC1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1
InChIInChI=1S/C29H42O2/c1-3-4-5-6-7-8-9-12-23-31-27-21-19-25(20-22-27)24-15-17-26(18-16-24)28-13-10-11-14-29(28)30-2/h15-22,28-29H,3-14,23H2,1-2H3/t28-,29+/m1/s1
InChIKeyZKUYGYGYFKLEKM-WDYNHAJCSA-N
MW422.65 g/mol
LogP8.55
Rot. Bonds13

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

1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene (PubChem CID 56637066) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
PubChem CID56637066
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1
InChIInChI=1S/C29H42O2/c1-3-4-5-6-7-8-9-12-23-31-27-21-19-25(20-22-27)24-15-17-26(18-16-24)28-13-10-11-14-29(28)30-2/h15-22,28-29H,3-14,23H2,1-2H3/t28-,29+/m1/s1
InChIKeyZKUYGYGYFKLEKM-WDYNHAJCSA-N
XLogP8.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.55
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-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
CID 56632002
[(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-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene?
The IUPAC name of 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene (CID 56637066) is 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc([C@H]3CCCC[C@@H]3OC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene?
The InChIKey is ZKUYGYGYFKLEKM-WDYNHAJCSA-N. The full InChI is InChI=1S/C29H42O2/c1-3-4-5-6-7-8-9-12-23-31-27-21-19-25(20-22-27)24-15-17-26(18-16-24)28-13-10-11-14-29(28)30-2/h15-22,28-29H,3-14,23H2,1-2H3/t28-,29+/m1/s1.
What are the key properties of 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene?
1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene has a molecular weight of 422.65 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene is sourced from PubChem (CID 56637066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).