4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol

C31H41O4P — CID 88760648

IUPAC4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
SMILESCc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C31H41O4P/c1-20-11-13-27(22(3)15-20)34-36(33,35-28-14-12-21(2)16-23(28)4)19-24-17-25(30(5,6)7)29(32)26(18-24)31(8,9)10/h11-18,32H,19H2,1-10H3
InChIKeyJGGXABMECBJMFQ-UHFFFAOYSA-N
MW508.64 g/mol
LogP9.07
Rot. Bonds6

About 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol

4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol (PubChem CID 88760648) has the molecular formula C31H41O4P and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
PubChem CID88760648
Molecular FormulaC31H41O4P
Molecular Weight508.64 g/mol
Exact Mass508.27
IUPAC Name4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
SMILESCc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C31H41O4P/c1-20-11-13-27(22(3)15-20)34-36(33,35-28-14-12-21(2)16-23(28)4)19-24-17-25(30(5,6)7)29(32)26(18-24)31(8,9)10/h11-18,32H,19H2,1-10H3
InChIKeyJGGXABMECBJMFQ-UHFFFAOYSA-N
XLogP9.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
CID 175483047
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol (CID 88760648) is 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol is Cc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The InChIKey is JGGXABMECBJMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41O4P/c1-20-11-13-27(22(3)15-20)34-36(33,35-28-14-12-21(2)16-23(28)4)19-24-17-25(30(5,6)7)29(32)26(18-24)31(8,9)10/h11-18,32H,19H2,1-10H3.
What are the key properties of 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol has a molecular weight of 508.64 g/mol, XLogP of 9.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,4-dimethylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 88760648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).