1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol

C31H41O2P — CID 71191865

IUPAC1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol
SMILESCCCC(C)(Pc1ccccc1C(C)O)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H41O2P/c1-8-18-31(7,34-28-17-13-12-16-25(28)23(3)32)27-20-22(2)19-26(30(4,5)6)29(27)33-21-24-14-10-9-11-15-24/h9-17,19-20,23,32,34H,8,18,21H2,1-7H3
InChIKeyQYFLROOKIFXLFA-UHFFFAOYSA-N
MW476.64 g/mol
LogP7.94
Rot. Bonds9

About 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol

1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol (PubChem CID 71191865) has the molecular formula C31H41O2P and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol
PubChem CID71191865
Molecular FormulaC31H41O2P
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol
SMILESCCCC(C)(Pc1ccccc1C(C)O)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C31H41O2P/c1-8-18-31(7,34-28-17-13-12-16-25(28)23(3)32)27-20-22(2)19-26(30(4,5)6)29(27)33-21-24-14-10-9-11-15-24/h9-17,19-20,23,32,34H,8,18,21H2,1-7H3
InChIKeyQYFLROOKIFXLFA-UHFFFAOYSA-N
XLogP7.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]methanol
CID 71191686
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]ethanol
CID 70807417
1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]ethanol
CID 89214631
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)butan-2-yl-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 71040075
4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-hydroxyethyl)phenyl]phosphanylhexan-2-yl]phenol
CID 89214506
1-[2-[3-(5-methoxy-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-5-methylphenyl]ethanol
CID 71039825
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
CID 71040120
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol (CID 71191865) is 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol is CCCC(C)(Pc1ccccc1C(C)O)c1cc(C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol?
The InChIKey is QYFLROOKIFXLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41O2P/c1-8-18-31(7,34-28-17-13-12-16-25(28)23(3)32)27-20-22(2)19-26(30(4,5)6)29(27)33-21-24-14-10-9-11-15-24/h9-17,19-20,23,32,34H,8,18,21H2,1-7H3.
What are the key properties of 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol?
1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol has a molecular weight of 476.64 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol is sourced from PubChem (CID 71191865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).