1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C27H44O2 — CID 170842328

IUPAC1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3ccc(O[C@H](C)C[C@H](C)OC)cc3)CC2)CC1
InChIInChI=1S/C27H44O2/c1-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29-21(3)19-20(2)28-4/h15-18,20-25H,5-14,19H2,1-4H3/t20-,21+,22?,23?,24?,25?/m0/s1
InChIKeyNBFXHYWWFQYHLL-FDWSTHTFSA-N
MW400.65 g/mol
LogP7.76
Rot. Bonds9

About 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 170842328) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID170842328
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3ccc(O[C@H](C)C[C@H](C)OC)cc3)CC2)CC1
InChIInChI=1S/C27H44O2/c1-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29-21(3)19-20(2)28-4/h15-18,20-25H,5-14,19H2,1-4H3/t20-,21+,22?,23?,24?,25?/m0/s1
InChIKeyNBFXHYWWFQYHLL-FDWSTHTFSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pentan-2-ol
CID 70860397
1-[4-[4-[4-(4-methoxypentan-2-yloxy)phenyl]cyclohexyl]cyclohexyl]propan-1-amine
CID 154558214
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
1-[(1R,2R)-2-fluorocyclopropyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139666683
tris[4-(4-propylcyclohexyl)phenyl] borate
CID 140819845
1-phenylmethoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 58660419
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
ethyl-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]silane
CID 123784930
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 170842328) is 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCC1CCC(C2CCC(c3ccc(O[C@H](C)C[C@H](C)OC)cc3)CC2)CC1.
What is the InChIKey of 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is NBFXHYWWFQYHLL-FDWSTHTFSA-N. The full InChI is InChI=1S/C27H44O2/c1-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)29-21(3)19-20(2)28-4/h15-18,20-25H,5-14,19H2,1-4H3/t20-,21+,22?,23?,24?,25?/m0/s1.
What are the key properties of 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 400.65 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-methoxypentan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 170842328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).