2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid

C22H21O6P — CID 19357810

IUPAC2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(c1ccccc1)P(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C22H21O6P/c23-20(24)14-13-18(22(25)26)21(16-8-2-1-3-9-16)29(27,28)19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,21H,13-14H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyNNOORYMCDHHFIF-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.04
Rot. Bonds8

About 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid

2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid (PubChem CID 19357810) has the molecular formula C22H21O6P and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
PubChem CID19357810
Molecular FormulaC22H21O6P
Molecular Weight412.38 g/mol
Exact Mass412.11
IUPAC Name2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(c1ccccc1)P(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C22H21O6P/c23-20(24)14-13-18(22(25)26)21(16-8-2-1-3-9-16)29(27,28)19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,21H,13-14H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyNNOORYMCDHHFIF-UHFFFAOYSA-N
XLogP4.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
CID 19357811
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
CID 70267801
naphthalen-1-ylphosphonic acid;dihydrochloride
CID 175207516
2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
CID 54370789
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
1-diphenylphosphorylnaphthalene
CID 11023927
1-diphenylphosphorylnaphthalene;terbium
CID 161386720
2-[[hydroxy(1-naphthalen-1-ylbutyl)phosphoryl]amino]pentanedioic acid
CID 18403161
(4S)-4-amino-5-naphthalen-1-ylpentanoic acid
CID 66644807
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid (CID 19357810) is 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid is O=C(O)CCC(C(=O)O)C(c1ccccc1)P(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid?
The InChIKey is NNOORYMCDHHFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O6P/c23-20(24)14-13-18(22(25)26)21(16-8-2-1-3-9-16)29(27,28)19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,21H,13-14H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid?
2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid has a molecular weight of 412.38 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid is sourced from PubChem (CID 19357810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).