2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid

C20H21O9P — CID 66769792

IUPAC2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
SMILESCOc1cccc(OC)c1C(=O)P(=O)(CC(=O)O)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C20H21O9P/c1-26-12-7-5-8-13(27-2)17(12)19(23)30(25,11-16(21)22)20(24)18-14(28-3)9-6-10-15(18)29-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyCLWNHCYNXDMXOY-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.15
Rot. Bonds10

About 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid

2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid (PubChem CID 66769792) has the molecular formula C20H21O9P and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid.

Molecular Properties

Compound Name2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
PubChem CID66769792
Molecular FormulaC20H21O9P
Molecular Weight436.35 g/mol
Exact Mass436.09
IUPAC Name2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
SMILESCOc1cccc(OC)c1C(=O)P(=O)(CC(=O)O)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C20H21O9P/c1-26-12-7-5-8-13(27-2)17(12)19(23)30(25,11-16(21)22)20(24)18-14(28-3)9-6-10-15(18)29-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyCLWNHCYNXDMXOY-UHFFFAOYSA-N
XLogP3.15
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid?
The IUPAC name of 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid (CID 66769792) is 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid.
What is the SMILES notation for 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid?
The canonical SMILES for 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid is COc1cccc(OC)c1C(=O)P(=O)(CC(=O)O)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid?
The InChIKey is CLWNHCYNXDMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21O9P/c1-26-12-7-5-8-13(27-2)17(12)19(23)30(25,11-16(21)22)20(24)18-14(28-3)9-6-10-15(18)29-4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid?
2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid has a molecular weight of 436.35 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid is sourced from PubChem (CID 66769792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).