4-icosyl-2,6-bis(1-phenylethyl)phenol

C42H62O — CID 70441667

IUPAC4-icosyl-2,6-bis(1-phenylethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(C(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C42H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-37-33-40(35(2)38-29-24-21-25-30-38)42(43)41(34-37)36(3)39-31-26-22-27-32-39/h21-22,24-27,29-36,43H,4-20,23,28H2,1-3H3
InChIKeyXVXYQXMKFYHQOZ-UHFFFAOYSA-N
MW582.96 g/mol
LogP13.28
Rot. Bonds23

About 4-icosyl-2,6-bis(1-phenylethyl)phenol

4-icosyl-2,6-bis(1-phenylethyl)phenol (PubChem CID 70441667) has the molecular formula C42H62O and a molecular weight of 582.96 g/mol. Its IUPAC name is 4-icosyl-2,6-bis(1-phenylethyl)phenol.

Molecular Properties

Compound Name4-icosyl-2,6-bis(1-phenylethyl)phenol
PubChem CID70441667
Molecular FormulaC42H62O
Molecular Weight582.96 g/mol
Exact Mass582.48
IUPAC Name4-icosyl-2,6-bis(1-phenylethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(C(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C42H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-37-33-40(35(2)38-29-24-21-25-30-38)42(43)41(34-37)36(3)39-31-26-22-27-32-39/h21-22,24-27,29-36,43H,4-20,23,28H2,1-3H3
InChIKeyXVXYQXMKFYHQOZ-UHFFFAOYSA-N
XLogP13.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
CID 67804775
2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol
CID 150512655
4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol
CID 18961297
2-[1-[2-hydroxy-3-(1-phenylethyl)phenyl]hexyl]-6-(1-phenylethyl)phenol
CID 19870927
4-(2-methylpropyl)-2,6-bis(1-phenylethyl)phenol
CID 23045364
hexylbenzene;hydrogen peroxide
CID 90001206
2-[1-(4-butylphenyl)ethyl]phenol
CID 70581941
4-nonyl-2,6-bis(2-phenylethenyl)phenol
CID 54556617
2-[nitroso(phenyl)methyl]-4-nonylphenol
CID 54349256
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
2-octylazulene
CID 101406191

Frequently Asked Questions

What is the IUPAC name of 4-icosyl-2,6-bis(1-phenylethyl)phenol?
The IUPAC name of 4-icosyl-2,6-bis(1-phenylethyl)phenol (CID 70441667) is 4-icosyl-2,6-bis(1-phenylethyl)phenol.
What is the SMILES notation for 4-icosyl-2,6-bis(1-phenylethyl)phenol?
The canonical SMILES for 4-icosyl-2,6-bis(1-phenylethyl)phenol is CCCCCCCCCCCCCCCCCCCCc1cc(C(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1.
What is the InChIKey of 4-icosyl-2,6-bis(1-phenylethyl)phenol?
The InChIKey is XVXYQXMKFYHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-37-33-40(35(2)38-29-24-21-25-30-38)42(43)41(34-37)36(3)39-31-26-22-27-32-39/h21-22,24-27,29-36,43H,4-20,23,28H2,1-3H3.
What are the key properties of 4-icosyl-2,6-bis(1-phenylethyl)phenol?
4-icosyl-2,6-bis(1-phenylethyl)phenol has a molecular weight of 582.96 g/mol, XLogP of 13.28, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosyl-2,6-bis(1-phenylethyl)phenol is sourced from PubChem (CID 70441667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).