1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene

C48H66O2 — CID 97290699

IUPAC1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
SMILESCCCCCC[C@@H](CCCC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(OC[C@@H](CCCC)CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H66O2/c1-5-9-13-15-19-39(17-11-7-3)37-49-47-33-29-45(30-34-47)43-25-21-41(22-26-43)42-23-27-44(28-24-42)46-31-35-48(36-32-46)50-38-40(18-12-8-4)20-16-14-10-6-2/h21-36,39-40H,5-20,37-38H2,1-4H3/t39-,40+
InChIKeyJMLYWQXLJYRYHL-LQDDJWCHSA-N
MW675.05 g/mol
LogP15.00
Rot. Bonds25

About 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene

1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene (PubChem CID 97290699) has the molecular formula C48H66O2 and a molecular weight of 675.05 g/mol. Its IUPAC name is 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
PubChem CID97290699
Molecular FormulaC48H66O2
Molecular Weight675.05 g/mol
Exact Mass674.51
IUPAC Name1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
SMILESCCCCCC[C@@H](CCCC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(OC[C@@H](CCCC)CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H66O2/c1-5-9-13-15-19-39(17-11-7-3)37-49-47-33-29-45(30-34-47)43-25-21-41(22-26-43)42-23-27-44(28-24-42)46-31-35-48(36-32-46)50-38-40(18-12-8-4)20-16-14-10-6-2/h21-36,39-40H,5-20,37-38H2,1-4H3/t39-,40+
InChIKeyJMLYWQXLJYRYHL-LQDDJWCHSA-N
XLogP15.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.05
LogP ≤ 515.00
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

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
CID 102281660

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene?
The IUPAC name of 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene (CID 97290699) is 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene?
The canonical SMILES for 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene is CCCCCC[C@@H](CCCC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(OC[C@@H](CCCC)CCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene?
The InChIKey is JMLYWQXLJYRYHL-LQDDJWCHSA-N. The full InChI is InChI=1S/C48H66O2/c1-5-9-13-15-19-39(17-11-7-3)37-49-47-33-29-45(30-34-47)43-25-21-41(22-26-43)42-23-27-44(28-24-42)46-31-35-48(36-32-46)50-38-40(18-12-8-4)20-16-14-10-6-2/h21-36,39-40H,5-20,37-38H2,1-4H3/t39-,40+.
What are the key properties of 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene?
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene has a molecular weight of 675.05 g/mol, XLogP of 15.00, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene is sourced from PubChem (CID 97290699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).