2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid

C21H21O5P — CID 102106648

IUPAC2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid
SMILESCCOP(=O)(OCC)c1ccc2ccccc2c1-c1ccccc1C(=O)O
InChIInChI=1S/C21H21O5P/c1-3-25-27(24,26-4-2)19-14-13-15-9-5-6-10-16(15)20(19)17-11-7-8-12-18(17)21(22)23/h5-14H,3-4H2,1-2H3,(H,22,23)
InChIKeyGDYXDJDZRRBHOG-UHFFFAOYSA-N
MW384.37 g/mol
LogP5.10
Rot. Bonds7

About 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid

2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid (PubChem CID 102106648) has the molecular formula C21H21O5P and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid
PubChem CID102106648
Molecular FormulaC21H21O5P
Molecular Weight384.37 g/mol
Exact Mass384.11
IUPAC Name2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid
SMILESCCOP(=O)(OCC)c1ccc2ccccc2c1-c1ccccc1C(=O)O
InChIInChI=1S/C21H21O5P/c1-3-25-27(24,26-4-2)19-14-13-15-9-5-6-10-16(15)20(19)17-11-7-8-12-18(17)21(22)23/h5-14H,3-4H2,1-2H3,(H,22,23)
InChIKeyGDYXDJDZRRBHOG-UHFFFAOYSA-N
XLogP5.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 55.10
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

2-diethoxyphosphorylnaphthalene-1-carboxamide
CID 162351368
1-(2-diethoxyphosphorylphenyl)-2-methoxynaphthalene
CID 122233213
2-diethoxyphosphoryl-1-(3,4-dihydronaphthalen-1-yl)naphthalene
CID 162414662
1-diethoxyphosphoryl-4-methylnaphthalene
CID 122695096
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
1-diethoxyphosphorylnaphthalen-2-ol
CID 15782261
2-[1-[2-(diethylaminomethoxy)naphthalen-1-yl]naphthalen-2-yl]benzoic acid
CID 141418595
2-(1-aminonaphthalen-2-yl)benzoic acid
CID 21398858
2-diethoxyphosphoryl-1-naphthalen-1-ylethanone
CID 152783662
8-[1-(8-carboxynaphthalen-1-yl)naphthalen-2-yl]naphthalene-1-carboxylic acid
CID 175733393
2-(2-methyl-1H-indol-3-yl)benzoic acid
CID 82039867
[1-(2-diethoxyphosphoryloxynaphthalen-1-yl)naphthalen-2-yl] diethyl phosphate
CID 11432924

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid?
The IUPAC name of 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid (CID 102106648) is 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid is CCOP(=O)(OCC)c1ccc2ccccc2c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid?
The InChIKey is GDYXDJDZRRBHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O5P/c1-3-25-27(24,26-4-2)19-14-13-15-9-5-6-10-16(15)20(19)17-11-7-8-12-18(17)21(22)23/h5-14H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid?
2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid has a molecular weight of 384.37 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphorylnaphthalen-1-yl)benzoic acid is sourced from PubChem (CID 102106648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).