2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid

C23H21O5P — CID 155081855

IUPAC2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
SMILESCc1ccc(OCC(=O)O)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21O5P/c1-16-13-14-20(28-15-21(24)25)17(2)22(16)23(26)29(27,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyRKCRWPVLFGPSRI-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.92
Rot. Bonds7

About 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid

2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid (PubChem CID 155081855) has the molecular formula C23H21O5P and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
PubChem CID155081855
Molecular FormulaC23H21O5P
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
SMILESCc1ccc(OCC(=O)O)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21O5P/c1-16-13-14-20(28-15-21(24)25)17(2)22(16)23(26)29(27,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyRKCRWPVLFGPSRI-UHFFFAOYSA-N
XLogP3.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 155602654
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581
CID 157152357
CID 157152357
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-ethoxyacetamide
CID 177063113
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 140903511
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038

Frequently Asked Questions

What is the IUPAC name of 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid?
The IUPAC name of 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid (CID 155081855) is 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid.
What is the SMILES notation for 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid?
The canonical SMILES for 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid is Cc1ccc(OCC(=O)O)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid?
The InChIKey is RKCRWPVLFGPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O5P/c1-16-13-14-20(28-15-21(24)25)17(2)22(16)23(26)29(27,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid?
2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid has a molecular weight of 408.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid is sourced from PubChem (CID 155081855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).