dinaphthalen-1-yl (4-propylphenyl) phosphate

C29H25O4P — CID 139980306

IUPACdinaphthalen-1-yl (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cccc3ccccc23)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C29H25O4P/c1-2-9-22-18-20-25(21-19-22)31-34(30,32-28-16-7-12-23-10-3-5-14-26(23)28)33-29-17-8-13-24-11-4-6-15-27(24)29/h3-8,10-21H,2,9H2,1H3
InChIKeySKTQWWPIAUXGRY-UHFFFAOYSA-N
MW468.49 g/mol
LogP8.59
Rot. Bonds8

About dinaphthalen-1-yl (4-propylphenyl) phosphate

dinaphthalen-1-yl (4-propylphenyl) phosphate (PubChem CID 139980306) has the molecular formula C29H25O4P and a molecular weight of 468.49 g/mol. Its IUPAC name is dinaphthalen-1-yl (4-propylphenyl) phosphate.

Molecular Properties

Compound Namedinaphthalen-1-yl (4-propylphenyl) phosphate
PubChem CID139980306
Molecular FormulaC29H25O4P
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Namedinaphthalen-1-yl (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cccc3ccccc23)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C29H25O4P/c1-2-9-22-18-20-25(21-19-22)31-34(30,32-28-16-7-12-23-10-3-5-14-26(23)28)33-29-17-8-13-24-11-4-6-15-27(24)29/h3-8,10-21H,2,9H2,1H3
InChIKeySKTQWWPIAUXGRY-UHFFFAOYSA-N
XLogP8.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-yl (4-propylphenyl) phosphate?
The IUPAC name of dinaphthalen-1-yl (4-propylphenyl) phosphate (CID 139980306) is dinaphthalen-1-yl (4-propylphenyl) phosphate.
What is the SMILES notation for dinaphthalen-1-yl (4-propylphenyl) phosphate?
The canonical SMILES for dinaphthalen-1-yl (4-propylphenyl) phosphate is CCCc1ccc(OP(=O)(Oc2cccc3ccccc23)Oc2cccc3ccccc23)cc1.
What is the InChIKey of dinaphthalen-1-yl (4-propylphenyl) phosphate?
The InChIKey is SKTQWWPIAUXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25O4P/c1-2-9-22-18-20-25(21-19-22)31-34(30,32-28-16-7-12-23-10-3-5-14-26(23)28)33-29-17-8-13-24-11-4-6-15-27(24)29/h3-8,10-21H,2,9H2,1H3.
What are the key properties of dinaphthalen-1-yl (4-propylphenyl) phosphate?
dinaphthalen-1-yl (4-propylphenyl) phosphate has a molecular weight of 468.49 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-yl (4-propylphenyl) phosphate is sourced from PubChem (CID 139980306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).