3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid

C25H29O4P — CID 19357678

IUPAC3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid
SMILESCCCCCCC(C(C(=O)O)c1ccccc1)P(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H29O4P/c1-2-3-4-8-15-23(24(25(26)27)20-12-6-5-7-13-20)30(28,29)22-17-16-19-11-9-10-14-21(19)18-22/h5-7,9-14,16-18,23-24H,2-4,8,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyGRDZJWYIBJPBKY-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.94
Rot. Bonds10

About 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid

3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid (PubChem CID 19357678) has the molecular formula C25H29O4P and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid.

Molecular Properties

Compound Name3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid
PubChem CID19357678
Molecular FormulaC25H29O4P
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid
SMILESCCCCCCC(C(C(=O)O)c1ccccc1)P(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H29O4P/c1-2-3-4-8-15-23(24(25(26)27)20-12-6-5-7-13-20)30(28,29)22-17-16-19-11-9-10-14-21(19)18-22/h5-7,9-14,16-18,23-24H,2-4,8,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyGRDZJWYIBJPBKY-UHFFFAOYSA-N
XLogP5.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
CID 19357811
3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
CID 19357757
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
nonane;N-phenylnaphthalen-2-amine
CID 159912384
2-dibutylphosphorylnaphthalene
CID 102600182
2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
4-phenyldodecanoic acid
CID 67722235
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
2-(2-phenylheptyl)naphthalene
CID 174423017
(1R)-1-phenyloctan-1-ol
CID 12794259
3-hydroxy-2-phenyloctanamide
CID 70389819
2-decylhexadecyl(phenyl)phosphinic acid
CID 143870973

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid?
The IUPAC name of 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid (CID 19357678) is 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid.
What is the SMILES notation for 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid?
The canonical SMILES for 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid is CCCCCCC(C(C(=O)O)c1ccccc1)P(=O)(O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid?
The InChIKey is GRDZJWYIBJPBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O4P/c1-2-3-4-8-15-23(24(25(26)27)20-12-6-5-7-13-20)30(28,29)22-17-16-19-11-9-10-14-21(19)18-22/h5-7,9-14,16-18,23-24H,2-4,8,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid?
3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid has a molecular weight of 424.48 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid is sourced from PubChem (CID 19357678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).