3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid

C12H15O7P — CID 512119

IUPAC3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
SMILESCOP(=O)(OC)C(=O)Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H15O7P/c1-17-20(16,18-2)12(15)19-10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
InChIKeyFOHANEWYENYFFG-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.69
Rot. Bonds7

About 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid

3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid (PubChem CID 512119) has the molecular formula C12H15O7P and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
PubChem CID512119
Molecular FormulaC12H15O7P
Molecular Weight302.22 g/mol
Exact Mass302.06
IUPAC Name3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
SMILESCOP(=O)(OC)C(=O)Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H15O7P/c1-17-20(16,18-2)12(15)19-10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
InChIKeyFOHANEWYENYFFG-UHFFFAOYSA-N
XLogP2.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
CID 13287894
1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
CID 101478123
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059

Frequently Asked Questions

What is the IUPAC name of 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid?
The IUPAC name of 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid (CID 512119) is 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid is COP(=O)(OC)C(=O)Oc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid?
The InChIKey is FOHANEWYENYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O7P/c1-17-20(16,18-2)12(15)19-10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid?
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid has a molecular weight of 302.22 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid is sourced from PubChem (CID 512119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).