2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid

C17H21O7P — CID 10875303

IUPAC2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1c(O)ccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-14-13-9-12(18)7-5-11(13)6-8-15(14)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRPNSOJVJFULIQD-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.51
Rot. Bonds8

About 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid

2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid (PubChem CID 10875303) has the molecular formula C17H21O7P and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
PubChem CID10875303
Molecular FormulaC17H21O7P
Molecular Weight368.32 g/mol
Exact Mass368.10
IUPAC Name2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
SMILESCCOP(=O)(OCC)C(Cc1c(O)ccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-14-13-9-12(18)7-5-11(13)6-8-15(14)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRPNSOJVJFULIQD-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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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid (CID 10875303) is 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid is CCOP(=O)(OCC)C(Cc1c(O)ccc2ccc(O)cc12)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid?
The InChIKey is RPNSOJVJFULIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O7P/c1-3-23-25(22,24-4-2)16(17(20)21)10-14-13-9-12(18)7-5-11(13)6-8-15(14)19/h5-9,16,18-19H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-diethoxyphosphoryl-3-(2,7-dihydroxynaphthalen-1-yl)propanoic acid?
2-diethoxyphosphoryl-3-(2,7-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-(2,7-dihydroxynaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 10875303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).