(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate

C28H23O4P — CID 139980305

IUPAC(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate
SMILESCCc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23O4P/c1-2-21-14-17-25(18-15-21)30-33(29,31-26-19-16-22-8-3-4-10-24(22)20-26)32-28-13-7-11-23-9-5-6-12-27(23)28/h3-20H,2H2,1H3
InChIKeyKEFUMRBHXWMWAC-UHFFFAOYSA-N
MW454.46 g/mol
LogP8.20
Rot. Bonds7

About (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate

(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate (PubChem CID 139980305) has the molecular formula C28H23O4P and a molecular weight of 454.46 g/mol. Its IUPAC name is (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate.

Molecular Properties

Compound Name(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate
PubChem CID139980305
Molecular FormulaC28H23O4P
Molecular Weight454.46 g/mol
Exact Mass454.13
IUPAC Name(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate
SMILESCCc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23O4P/c1-2-21-14-17-25(18-15-21)30-33(29,31-26-19-16-22-8-3-4-10-24(22)20-26)32-28-13-7-11-23-9-5-6-12-27(23)28/h3-20H,2H2,1H3
InChIKeyKEFUMRBHXWMWAC-UHFFFAOYSA-N
XLogP8.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 58.20
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 (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate?
The IUPAC name of (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate (CID 139980305) is (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate.
What is the SMILES notation for (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate?
The canonical SMILES for (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate is CCc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2cccc3ccccc23)cc1.
What is the InChIKey of (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate?
The InChIKey is KEFUMRBHXWMWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O4P/c1-2-21-14-17-25(18-15-21)30-33(29,31-26-19-16-22-8-3-4-10-24(22)20-26)32-28-13-7-11-23-9-5-6-12-27(23)28/h3-20H,2H2,1H3.
What are the key properties of (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate?
(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate has a molecular weight of 454.46 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate is sourced from PubChem (CID 139980305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).