2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol

C24H21O4P — CID 175418341

IUPAC2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol
SMILESCc1cccc(C)c1OP(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C24H21O4P/c1-16-9-8-10-17(2)24(16)28-29(27,18-11-4-3-5-12-18)22-15-21(25)19-13-6-7-14-20(19)23(22)26/h3-15,25-26H,1-2H3
InChIKeyXQZPBEREDJSUSC-UHFFFAOYSA-N
MW404.40 g/mol
LogP5.18
Rot. Bonds4

About 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol

2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol (PubChem CID 175418341) has the molecular formula C24H21O4P and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol
PubChem CID175418341
Molecular FormulaC24H21O4P
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol
SMILESCc1cccc(C)c1OP(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C24H21O4P/c1-16-9-8-10-17(2)24(16)28-29(27,18-11-4-3-5-12-18)22-15-21(25)19-13-6-7-14-20(19)23(22)26/h3-15,25-26H,1-2H3
InChIKeyXQZPBEREDJSUSC-UHFFFAOYSA-N
XLogP5.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol?
The IUPAC name of 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol (CID 175418341) is 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol is Cc1cccc(C)c1OP(=O)(c1ccccc1)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol?
The InChIKey is XQZPBEREDJSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O4P/c1-16-9-8-10-17(2)24(16)28-29(27,18-11-4-3-5-12-18)22-15-21(25)19-13-6-7-14-20(19)23(22)26/h3-15,25-26H,1-2H3.
What are the key properties of 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol?
2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol has a molecular weight of 404.40 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol is sourced from PubChem (CID 175418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).