4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene

C31H44O — CID 70262334

IUPAC4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
SMILESCCCCCC1CCC(c2cc(C3CCC(COC)CC3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C31H44O/c1-3-4-6-9-24-12-18-28(19-13-24)31-22-29(26-16-14-25(15-17-26)23-32-2)20-21-30(31)27-10-7-5-8-11-27/h5,7-8,10-11,20-22,24-26,28H,3-4,6,9,12-19,23H2,1-2H3
InChIKeyACESSUCULCNQJM-UHFFFAOYSA-N
MW432.69 g/mol
LogP9.13
Rot. Bonds9

About 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene

4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene (PubChem CID 70262334) has the molecular formula C31H44O and a molecular weight of 432.69 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene.

Molecular Properties

Compound Name4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
PubChem CID70262334
Molecular FormulaC31H44O
Molecular Weight432.69 g/mol
Exact Mass432.34
IUPAC Name4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
SMILESCCCCCC1CCC(c2cc(C3CCC(COC)CC3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C31H44O/c1-3-4-6-9-24-12-18-28(19-13-24)31-22-29(26-16-14-25(15-17-26)23-32-2)20-21-30(31)27-10-7-5-8-11-27/h5,7-8,10-11,20-22,24-26,28H,3-4,6,9,12-19,23H2,1-2H3
InChIKeyACESSUCULCNQJM-UHFFFAOYSA-N
XLogP9.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 59.13
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-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
CID 18647585
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
CID 142282381
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene?
The IUPAC name of 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene (CID 70262334) is 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene.
What is the SMILES notation for 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene?
The canonical SMILES for 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene is CCCCCC1CCC(c2cc(C3CCC(COC)CC3)ccc2-c2ccccc2)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene?
The InChIKey is ACESSUCULCNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O/c1-3-4-6-9-24-12-18-28(19-13-24)31-22-29(26-16-14-25(15-17-26)23-32-2)20-21-30(31)27-10-7-5-8-11-27/h5,7-8,10-11,20-22,24-26,28H,3-4,6,9,12-19,23H2,1-2H3.
What are the key properties of 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene?
4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene has a molecular weight of 432.69 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene is sourced from PubChem (CID 70262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).