4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol

C17H22NO5P — CID 87871788

IUPAC4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
SMILESCOc1cc(C(Cc2cccnc2)P(=O)(OC)OC)cc(C)c1O
InChIInChI=1S/C17H22NO5P/c1-12-8-14(10-15(21-2)17(12)19)16(24(20,22-3)23-4)9-13-6-5-7-18-11-13/h5-8,10-11,16,19H,9H2,1-4H3
InChIKeyWYVWVDSAHOIJMB-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.87
Rot. Bonds7

About 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol

4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol (PubChem CID 87871788) has the molecular formula C17H22NO5P and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol.

Molecular Properties

Compound Name4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
PubChem CID87871788
Molecular FormulaC17H22NO5P
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
SMILESCOc1cc(C(Cc2cccnc2)P(=O)(OC)OC)cc(C)c1O
InChIInChI=1S/C17H22NO5P/c1-12-8-14(10-15(21-2)17(12)19)16(24(20,22-3)23-4)9-13-6-5-7-18-11-13/h5-8,10-11,16,19H,9H2,1-4H3
InChIKeyWYVWVDSAHOIJMB-UHFFFAOYSA-N
XLogP3.87
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-di(propan-2-yl)phosphoryl-2-pyridin-3-ylethyl]-2-methoxy-6-methylphenol
CID 10237295
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 15463407
1-(4-methoxy-3-methylphenyl)-2-pyridin-3-ylethanamine
CID 104736678
[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 91364443
4-[1-diethoxyphosphoryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methoxy-6-methylphenol
CID 87871933
1-(3,4-dimethylphenyl)-N-methyl-2-pyridin-3-ylethanamine
CID 62549735
2-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-1-amine
CID 83972735
2-methoxy-4-methyl-5-(1-pyridin-3-ylpropan-2-ylcarbamoyl)benzoic acid
CID 167897060
[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059148
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
CID 10158246

Frequently Asked Questions

What is the IUPAC name of 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol?
The IUPAC name of 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol (CID 87871788) is 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol.
What is the SMILES notation for 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol?
The canonical SMILES for 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol is COc1cc(C(Cc2cccnc2)P(=O)(OC)OC)cc(C)c1O.
What is the InChIKey of 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol?
The InChIKey is WYVWVDSAHOIJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO5P/c1-12-8-14(10-15(21-2)17(12)19)16(24(20,22-3)23-4)9-13-6-5-7-18-11-13/h5-8,10-11,16,19H,9H2,1-4H3.
What are the key properties of 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol?
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol has a molecular weight of 351.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol is sourced from PubChem (CID 87871788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).