4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol

C30H36NO5P — CID 163885711

IUPAC4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol
SMILESC/C=C(\C)C(C)c1cc(Cc2c(C)cc(OC[P@]3(=O)OCC[C@@H](c4cccnc4)O3)cc2C)ccc1O
InChIInChI=1S/C30H36NO5P/c1-6-20(2)23(5)28-17-24(9-10-29(28)32)16-27-21(3)14-26(15-22(27)4)34-19-37(33)35-13-11-30(36-37)25-8-7-12-31-18-25/h6-10,12,14-15,17-18,23,30,32H,11,13,16,19H2,1-5H3/b20-6+/t23?,30-,37-/m0/s1
InChIKeyPXDFZMQXZKQFSG-VKPRIJJRSA-N
MW521.59 g/mol
LogP7.77
Rot. Bonds8

About 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol

4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol (PubChem CID 163885711) has the molecular formula C30H36NO5P and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol.

Molecular Properties

Compound Name4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol
PubChem CID163885711
Molecular FormulaC30H36NO5P
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol
SMILESC/C=C(\C)C(C)c1cc(Cc2c(C)cc(OC[P@]3(=O)OCC[C@@H](c4cccnc4)O3)cc2C)ccc1O
InChIInChI=1S/C30H36NO5P/c1-6-20(2)23(5)28-17-24(9-10-29(28)32)16-27-21(3)14-26(15-22(27)4)34-19-37(33)35-13-11-30(36-37)25-8-7-12-31-18-25/h6-10,12,14-15,17-18,23,30,32H,11,13,16,19H2,1-5H3/b20-6+/t23?,30-,37-/m0/s1
InChIKeyPXDFZMQXZKQFSG-VKPRIJJRSA-N
XLogP7.77
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol?
The IUPAC name of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol (CID 163885711) is 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol.
What is the SMILES notation for 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol?
The canonical SMILES for 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol is C/C=C(\C)C(C)c1cc(Cc2c(C)cc(OC[P@]3(=O)OCC[C@@H](c4cccnc4)O3)cc2C)ccc1O.
What is the InChIKey of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol?
The InChIKey is PXDFZMQXZKQFSG-VKPRIJJRSA-N. The full InChI is InChI=1S/C30H36NO5P/c1-6-20(2)23(5)28-17-24(9-10-29(28)32)16-27-21(3)14-26(15-22(27)4)34-19-37(33)35-13-11-30(36-37)25-8-7-12-31-18-25/h6-10,12,14-15,17-18,23,30,32H,11,13,16,19H2,1-5H3/b20-6+/t23?,30-,37-/m0/s1.
What are the key properties of 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol?
4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol has a molecular weight of 521.59 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dimethyl-4-[[(2S,4S)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(E)-3-methylpent-3-en-2-yl]phenol is sourced from PubChem (CID 163885711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).