4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol

C31H41O2P — CID 71191496

IUPAC4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol
SMILESCCCCCC(C)(Pc1ccccc1C(O)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C31H41O2P/c1-7-8-14-19-31(6,26-21-24(30(3,4)5)20-22(2)28(26)32)34-27-18-13-12-17-25(27)29(33)23-15-10-9-11-16-23/h9-13,15-18,20-21,29,32-34H,7-8,14,19H2,1-6H3
InChIKeyJLWOHAONDYUVNH-UHFFFAOYSA-N
MW476.64 g/mol
LogP7.88
Rot. Bonds9

About 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol

4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol (PubChem CID 71191496) has the molecular formula C31H41O2P and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol
PubChem CID71191496
Molecular FormulaC31H41O2P
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol
SMILESCCCCCC(C)(Pc1ccccc1C(O)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C31H41O2P/c1-7-8-14-19-31(6,26-21-24(30(3,4)5)20-22(2)28(26)32)34-27-18-13-12-17-25(27)29(33)23-15-10-9-11-16-23/h9-13,15-18,20-21,29,32-34H,7-8,14,19H2,1-6H3
InChIKeyJLWOHAONDYUVNH-UHFFFAOYSA-N
XLogP7.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol (CID 71191496) is 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol is CCCCCC(C)(Pc1ccccc1C(O)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol?
The InChIKey is JLWOHAONDYUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41O2P/c1-7-8-14-19-31(6,26-21-24(30(3,4)5)20-22(2)28(26)32)34-27-18-13-12-17-25(27)29(33)23-15-10-9-11-16-23/h9-13,15-18,20-21,29,32-34H,7-8,14,19H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol?
4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol has a molecular weight of 476.64 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[2-[hydroxy(phenyl)methyl]phenyl]phosphanylheptan-2-yl]-6-methylphenol is sourced from PubChem (CID 71191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).