4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol

C28H36N2O4 — CID 10344390

IUPAC4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol
SMILESCOC(c1ccc(O)cc1)(c1cccc([C@@H](O)C(C)(C)C)n1)c1cccc([C@@H](O)C(C)(C)C)n1
InChIInChI=1S/C28H36N2O4/c1-26(2,3)24(32)20-10-8-12-22(29-20)28(34-7,18-14-16-19(31)17-15-18)23-13-9-11-21(30-23)25(33)27(4,5)6/h8-17,24-25,31-33H,1-7H3/t24-,25-/m1/s1
InChIKeyNXVGAQWQZIMBNE-JWQCQUIFSA-N
MW464.61 g/mol
LogP5.28
Rot. Bonds6

About 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol

4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol (PubChem CID 10344390) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol.

Molecular Properties

Compound Name4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol
PubChem CID10344390
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol
SMILESCOC(c1ccc(O)cc1)(c1cccc([C@@H](O)C(C)(C)C)n1)c1cccc([C@@H](O)C(C)(C)C)n1
InChIInChI=1S/C28H36N2O4/c1-26(2,3)24(32)20-10-8-12-22(29-20)28(34-7,18-14-16-19(31)17-15-18)23-13-9-11-21(30-23)25(33)27(4,5)6/h8-17,24-25,31-33H,1-7H3/t24-,25-/m1/s1
InChIKeyNXVGAQWQZIMBNE-JWQCQUIFSA-N
XLogP5.28
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol with MolForge

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Related Compounds

4-[methoxy(dipyridin-2-yl)methyl]phenol
CID 10266332
1-(6-methoxy-2-pyridinyl)-2,2-dimethylpropan-1-ol
CID 10679382
(1R)-1-[6-[6-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
CID 11198247
2-(2-methoxypropan-2-yl)-6-propan-2-ylpyridine
CID 170048703
(1S)-2,2-dimethyl-1-[6-(6-propan-2-yl-2-pyridinyl)-2-pyridinyl]propan-1-ol
CID 139262037
(1S)-1-[6-[6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-pyridinyl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
CID 139262035
2-tert-butyl-6-[(1R)-1-methoxyethyl]pyridine
CID 153483634
disodium bisphenol-A
CID 66941220
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
4-[[(4-hydroxyphenyl)-diphenylmethoxy]-diphenylmethyl]phenol
CID 91006849
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565

Frequently Asked Questions

What is the IUPAC name of 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol?
The IUPAC name of 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol (CID 10344390) is 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol.
What is the SMILES notation for 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol?
The canonical SMILES for 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol is COC(c1ccc(O)cc1)(c1cccc([C@@H](O)C(C)(C)C)n1)c1cccc([C@@H](O)C(C)(C)C)n1.
What is the InChIKey of 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol?
The InChIKey is NXVGAQWQZIMBNE-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-26(2,3)24(32)20-10-8-12-22(29-20)28(34-7,18-14-16-19(31)17-15-18)23-13-9-11-21(30-23)25(33)27(4,5)6/h8-17,24-25,31-33H,1-7H3/t24-,25-/m1/s1.
What are the key properties of 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol?
4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol has a molecular weight of 464.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-methoxymethyl]phenol is sourced from PubChem (CID 10344390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).