2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol

C24H37N2O4P — CID 139805032

IUPAC2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol
SMILESCCOP(=O)(Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(CC)Nc1ccncc1
InChIInChI=1S/C24H37N2O4P/c1-9-21(26-17-11-13-25-14-12-17)31(28,29-10-2)30-18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h11-16,21,27H,9-10H2,1-8H3,(H,25,26)
InChIKeyVPCVZDMIRWGUCF-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.84
Rot. Bonds8

About 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol

2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol (PubChem CID 139805032) has the molecular formula C24H37N2O4P and a molecular weight of 448.54 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol
PubChem CID139805032
Molecular FormulaC24H37N2O4P
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC Name2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol
SMILESCCOP(=O)(Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(CC)Nc1ccncc1
InChIInChI=1S/C24H37N2O4P/c1-9-21(26-17-11-13-25-14-12-17)31(28,29-10-2)30-18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h11-16,21,27H,9-10H2,1-8H3,(H,25,26)
InChIKeyVPCVZDMIRWGUCF-UHFFFAOYSA-N
XLogP6.84
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol
CID 140987666
2,6-ditert-butyl-4-[(R)-diethoxyphosphoryl(piperidin-1-yl)methyl]phenol
CID 94776369
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279
2-tert-butyl-4-diethoxyphosphoryl-6-methylphenol
CID 2385006
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
2,6-ditert-butyl-4-[2-[ethoxy(ethyl)phosphoryl]oxyethyl]phenol
CID 174446624
3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
CID 155522693
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
CID 162331984
CID 162331984
2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
CID 88804359
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol?
The IUPAC name of 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol (CID 139805032) is 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol?
The canonical SMILES for 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol is CCOP(=O)(Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(CC)Nc1ccncc1.
What is the InChIKey of 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol?
The InChIKey is VPCVZDMIRWGUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O4P/c1-9-21(26-17-11-13-25-14-12-17)31(28,29-10-2)30-18-15-19(23(3,4)5)22(27)20(16-18)24(6,7)8/h11-16,21,27H,9-10H2,1-8H3,(H,25,26).
What are the key properties of 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol?
2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol has a molecular weight of 448.54 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[ethoxy-[1-(pyridin-4-ylamino)propyl]phosphoryl]oxyphenol is sourced from PubChem (CID 139805032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).