2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene

C41H52O — CID 132938317

IUPAC2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@H](C)CCCCCC)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C41H52O/c1-5-7-9-11-12-14-16-34-17-19-35(20-18-34)36-21-23-37(24-22-36)39-27-30-41(32(3)31-39)38-25-28-40(29-26-38)42-33(4)15-13-10-8-6-2/h17-31,33H,5-16H2,1-4H3/t33-/m1/s1
InChIKeySGTHSLFHYSGQJF-MGBGTMOVSA-N
MW560.87 g/mol
LogP12.64
Rot. Bonds17

About 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene

2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene (PubChem CID 132938317) has the molecular formula C41H52O and a molecular weight of 560.87 g/mol. Its IUPAC name is 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
PubChem CID132938317
Molecular FormulaC41H52O
Molecular Weight560.87 g/mol
Exact Mass560.40
IUPAC Name2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@H](C)CCCCCC)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C41H52O/c1-5-7-9-11-12-14-16-34-17-19-35(20-18-34)36-21-23-37(24-22-36)39-27-30-41(32(3)31-39)38-25-28-40(29-26-38)42-33(4)15-13-10-8-6-2/h17-31,33H,5-16H2,1-4H3/t33-/m1/s1
InChIKeySGTHSLFHYSGQJF-MGBGTMOVSA-N
XLogP12.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 512.64
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

[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
[4-[4-(4-decyl-3-methylphenyl)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152799
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene?
The IUPAC name of 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene (CID 132938317) is 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene.
What is the SMILES notation for 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene?
The canonical SMILES for 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@H](C)CCCCCC)cc4)c(C)c3)cc2)cc1.
What is the InChIKey of 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene?
The InChIKey is SGTHSLFHYSGQJF-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H52O/c1-5-7-9-11-12-14-16-34-17-19-35(20-18-34)36-21-23-37(24-22-36)39-27-30-41(32(3)31-39)38-25-28-40(29-26-38)42-33(4)15-13-10-8-6-2/h17-31,33H,5-16H2,1-4H3/t33-/m1/s1.
What are the key properties of 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene?
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene has a molecular weight of 560.87 g/mol, XLogP of 12.64, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene is sourced from PubChem (CID 132938317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).