2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene

C30H35ClO — CID 144549629

IUPAC2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC[C@@H](C)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2Cl)cc1
InChIInChI=1S/C30H35ClO/c1-4-21(2)20-32-28-16-13-26(14-17-28)29-18-15-27(19-30(29)31)25-11-9-24(10-12-25)23-7-5-22(3)6-8-23/h9-19,21-23H,4-8,20H2,1-3H3/t21-,22?,23?/m1/s1
InChIKeyRQKILYWYCJESHD-DDRJZQQSSA-N
MW447.06 g/mol
LogP9.39
Rot. Bonds7

About 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene

2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 144549629) has the molecular formula C30H35ClO and a molecular weight of 447.06 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID144549629
Molecular FormulaC30H35ClO
Molecular Weight447.06 g/mol
Exact Mass446.24
IUPAC Name2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC[C@@H](C)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2Cl)cc1
InChIInChI=1S/C30H35ClO/c1-4-21(2)20-32-28-16-13-26(14-17-28)29-18-15-27(19-30(29)31)25-11-9-24(10-12-25)23-7-5-22(3)6-8-23/h9-19,21-23H,4-8,20H2,1-3H3/t21-,22?,23?/m1/s1
InChIKeyRQKILYWYCJESHD-DDRJZQQSSA-N
XLogP9.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.06
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
CID 20539249
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-cyclohexyl-4-(2-methylbutoxy)benzene;ethane;formaldehyde
CID 171788366
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
[2-(4-fluorophenyl)phenyl] 4-[4-(2-methylbutoxy)phenyl]cyclohexane-1-carboxylate
CID 70499591
2-chloro-1-(4-fluorophenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 102152467
4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 138691001
acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate
CID 144549609
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809398
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
CID 22755298
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene (CID 144549629) is 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene is CC[C@@H](C)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2Cl)cc1.
What is the InChIKey of 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is RQKILYWYCJESHD-DDRJZQQSSA-N. The full InChI is InChI=1S/C30H35ClO/c1-4-21(2)20-32-28-16-13-26(14-17-28)29-18-15-27(19-30(29)31)25-11-9-24(10-12-25)23-7-5-22(3)6-8-23/h9-19,21-23H,4-8,20H2,1-3H3/t21-,22?,23?/m1/s1.
What are the key properties of 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene?
2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 447.06 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 144549629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).