4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol

C21H29N2O5P — CID 10180426

IUPAC4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol
SMILESCCOP(=O)(OCC)/C(=C/Nc1ccc(C)nc1C)c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C21H29N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-13,22,24H,7-8H2,1-6H3/b20-13+
InChIKeyAELIOLKSBJBLSI-DEDYPNTBSA-N
MW420.45 g/mol
LogP5.40
Rot. Bonds9

About 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol

4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol (PubChem CID 10180426) has the molecular formula C21H29N2O5P and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol.

Molecular Properties

Compound Name4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol
PubChem CID10180426
Molecular FormulaC21H29N2O5P
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol
SMILESCCOP(=O)(OCC)/C(=C/Nc1ccc(C)nc1C)c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C21H29N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-13,22,24H,7-8H2,1-6H3/b20-13+
InChIKeyAELIOLKSBJBLSI-DEDYPNTBSA-N
XLogP5.40
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-diethoxyphosphoryl-2-[(5-methylpyrazin-2-yl)amino]ethenyl]-2-methoxy-6-methylphenol
CID 173237628
4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol
CID 10294875
5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol
CID 87971475
4-(diethoxyphosphorylmethyl)-2-methoxy-6-methylphenol
CID 57349790
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029
N-ethyl-3,4-dimethoxy-5-methylbenzamide
CID 70790731
N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 135478100
4-[1-diethoxyphosphoryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methoxy-6-methylphenol
CID 87871933
(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methanone
CID 12623269
4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
CID 91549736

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol?
The IUPAC name of 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol (CID 10180426) is 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol.
What is the SMILES notation for 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol?
The canonical SMILES for 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol is CCOP(=O)(OCC)/C(=C/Nc1ccc(C)nc1C)c1cc(C)c(O)c(OC)c1.
What is the InChIKey of 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol?
The InChIKey is AELIOLKSBJBLSI-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H29N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-13,22,24H,7-8H2,1-6H3/b20-13+.
What are the key properties of 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol?
4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol has a molecular weight of 420.45 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol is sourced from PubChem (CID 10180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).