2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol

C25H36NO2P — CID 10194500

IUPAC2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol
SMILESCCP(=O)(CC)/C(=C\c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H36NO2P/c1-9-29(28,10-2)22(14-18-12-11-13-26-17-18)19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h11-17,27H,9-10H2,1-8H3/b22-14-
InChIKeyRLXBYFHSDXZHSI-HMAPJEAMSA-N
MW413.54 g/mol
LogP7.28
Rot. Bonds5

About 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol

2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol (PubChem CID 10194500) has the molecular formula C25H36NO2P and a molecular weight of 413.54 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol
PubChem CID10194500
Molecular FormulaC25H36NO2P
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol
SMILESCCP(=O)(CC)/C(=C\c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H36NO2P/c1-9-29(28,10-2)22(14-18-12-11-13-26-17-18)19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h11-17,27H,9-10H2,1-8H3/b22-14-
InChIKeyRLXBYFHSDXZHSI-HMAPJEAMSA-N
XLogP7.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol (CID 10194500) is 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol is CCP(=O)(CC)/C(=C\c1cccnc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol?
The InChIKey is RLXBYFHSDXZHSI-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H36NO2P/c1-9-29(28,10-2)22(14-18-12-11-13-26-17-18)19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h11-17,27H,9-10H2,1-8H3/b22-14-.
What are the key properties of 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol?
2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol has a molecular weight of 413.54 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(Z)-1-diethylphosphoryl-2-pyridin-3-ylethenyl]phenol is sourced from PubChem (CID 10194500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).