3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid

C17H28O8P2 — CID 18519035

IUPAC3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid
SMILESCCOP(=O)(OCC)c1ccc(CCC(=O)O)cc1P(=O)(OCC)OCC
InChIInChI=1S/C17H28O8P2/c1-5-22-26(20,23-6-2)15-11-9-14(10-12-17(18)19)13-16(15)27(21,24-7-3)25-8-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19)
InChIKeyTWHDMOASZWUGTG-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.49
Rot. Bonds13

About 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid

3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid (PubChem CID 18519035) has the molecular formula C17H28O8P2 and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid
PubChem CID18519035
Molecular FormulaC17H28O8P2
Molecular Weight422.35 g/mol
Exact Mass422.13
IUPAC Name3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid
SMILESCCOP(=O)(OCC)c1ccc(CCC(=O)O)cc1P(=O)(OCC)OCC
InChIInChI=1S/C17H28O8P2/c1-5-22-26(20,23-6-2)15-11-9-14(10-12-17(18)19)13-16(15)27(21,24-7-3)25-8-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19)
InChIKeyTWHDMOASZWUGTG-UHFFFAOYSA-N
XLogP3.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)phenyl]propanoate
CID 54425306
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
2-(4-diethoxyphosphorylphenyl)acetic acid
CID 87462218
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
CID 157057293
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid?
The IUPAC name of 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid (CID 18519035) is 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid is CCOP(=O)(OCC)c1ccc(CCC(=O)O)cc1P(=O)(OCC)OCC.
What is the InChIKey of 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid?
The InChIKey is TWHDMOASZWUGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8P2/c1-5-22-26(20,23-6-2)15-11-9-14(10-12-17(18)19)13-16(15)27(21,24-7-3)25-8-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19).
What are the key properties of 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid?
3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid has a molecular weight of 422.35 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid is sourced from PubChem (CID 18519035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).