2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol

C21H29O8P — CID 162399742

IUPAC2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1O
InChIInChI=1S/C21H29O8P/c1-7-28-30(23,29-8-2)21(14-9-10-17(24-3)18(11-14)25-4)15-12-19(26-5)20(27-6)13-16(15)22/h9-13,21-22H,7-8H2,1-6H3
InChIKeyJXJXZCSAFDTWMZ-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.78
Rot. Bonds11

About 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol

2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol (PubChem CID 162399742) has the molecular formula C21H29O8P and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
PubChem CID162399742
Molecular FormulaC21H29O8P
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1O
InChIInChI=1S/C21H29O8P/c1-7-28-30(23,29-8-2)21(14-9-10-17(24-3)18(11-14)25-4)15-12-19(26-5)20(27-6)13-16(15)22/h9-13,21-22H,7-8H2,1-6H3
InChIKeyJXJXZCSAFDTWMZ-UHFFFAOYSA-N
XLogP4.78
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
CID 88731355
(R)-diethoxyphosphoryl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 171192428
4-[(R)-amino(diethoxyphosphoryl)methyl]-3-methoxyphenol
CID 171192094
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
CID 71816642
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol?
The IUPAC name of 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol (CID 162399742) is 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol.
What is the SMILES notation for 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol?
The canonical SMILES for 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol is CCOP(=O)(OCC)C(c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)cc1O.
What is the InChIKey of 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol?
The InChIKey is JXJXZCSAFDTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O8P/c1-7-28-30(23,29-8-2)21(14-9-10-17(24-3)18(11-14)25-4)15-12-19(26-5)20(27-6)13-16(15)22/h9-13,21-22H,7-8H2,1-6H3.
What are the key properties of 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol?
2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol has a molecular weight of 440.43 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol is sourced from PubChem (CID 162399742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).