3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid

C21H23O8P — CID 175364202

IUPAC3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid
SMILESCOc1ccc(C(=O)P(CCC(=O)O)C(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C21H23O8P/c1-26-13-5-7-15(17(11-13)28-3)20(24)30(10-9-19(22)23)21(25)16-8-6-14(27-2)12-18(16)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
InChIKeyCMDBHNDHSTYENN-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.66
Rot. Bonds11

About 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid

3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid (PubChem CID 175364202) has the molecular formula C21H23O8P and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid.

Molecular Properties

Compound Name3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid
PubChem CID175364202
Molecular FormulaC21H23O8P
Molecular Weight434.38 g/mol
Exact Mass434.11
IUPAC Name3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid
SMILESCOc1ccc(C(=O)P(CCC(=O)O)C(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C21H23O8P/c1-26-13-5-7-15(17(11-13)28-3)20(24)30(10-9-19(22)23)21(25)16-8-6-14(27-2)12-18(16)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
InChIKeyCMDBHNDHSTYENN-UHFFFAOYSA-N
XLogP3.66
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-(2,4-dimethoxyphenyl)-2-hydroxyethenone
CID 86181378
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520

Frequently Asked Questions

What is the IUPAC name of 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid?
The IUPAC name of 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid (CID 175364202) is 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid.
What is the SMILES notation for 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid?
The canonical SMILES for 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid is COc1ccc(C(=O)P(CCC(=O)O)C(=O)c2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid?
The InChIKey is CMDBHNDHSTYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O8P/c1-26-13-5-7-15(17(11-13)28-3)20(24)30(10-9-19(22)23)21(25)16-8-6-14(27-2)12-18(16)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid?
3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid has a molecular weight of 434.38 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(2,4-dimethoxybenzoyl)phosphanylpropanoic acid is sourced from PubChem (CID 175364202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).