2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid

C17H21O7P — CID 10951749

IUPAC2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1c(O)ccc2c(O)cccc12)C(=O)O
InChIInChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-13-11-6-5-7-14(18)12(11)8-9-15(13)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyXRGVYWNDCJJSTM-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.51
Rot. Bonds8

About 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid

2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid (PubChem CID 10951749) has the molecular formula C17H21O7P and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid
PubChem CID10951749
Molecular FormulaC17H21O7P
Molecular Weight368.32 g/mol
Exact Mass368.10
IUPAC Name2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1c(O)ccc2c(O)cccc12)C(=O)O
InChIInChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-13-11-6-5-7-14(18)12(11)8-9-15(13)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyXRGVYWNDCJJSTM-UHFFFAOYSA-N
XLogP3.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 10875303
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
2-[(S)-amino(diethoxyphosphoryl)methyl]phenol
CID 171191680
ethane;naphthalene-1,5-diol;propane
CID 161367010
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-(2-hydroxynaphthalen-1-yl)oxypropanoic acid
CID 140626524
1-diethoxyphosphorylnaphthalen-2-ol
CID 15782261

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid (CID 10951749) is 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid is CCOP(=O)(OCC)C(Cc1c(O)ccc2c(O)cccc12)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid?
The InChIKey is XRGVYWNDCJJSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-13-11-6-5-7-14(18)12(11)8-9-15(13)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid?
2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid has a molecular weight of 368.32 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-(2,5-dihydroxynaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 10951749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).