(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate

C25H23O4P — CID 139980273

IUPAC(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H23O4P/c1-18-8-12-23(13-9-18)27-30(26,29-25-15-10-19(2)16-20(25)3)28-24-14-11-21-6-4-5-7-22(21)17-24/h4-17H,1-3H3
InChIKeyQQKOTSRIIVKDSP-UHFFFAOYSA-N
MW418.43 g/mol
LogP7.41
Rot. Bonds6

About (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate

(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate (PubChem CID 139980273) has the molecular formula C25H23O4P and a molecular weight of 418.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate
PubChem CID139980273
Molecular FormulaC25H23O4P
Molecular Weight418.43 g/mol
Exact Mass418.13
IUPAC Name(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H23O4P/c1-18-8-12-23(13-9-18)27-30(26,29-25-15-10-19(2)16-20(25)3)28-24-14-11-21-6-4-5-7-22(21)17-24/h4-17H,1-3H3
InChIKeyQQKOTSRIIVKDSP-UHFFFAOYSA-N
XLogP7.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 57.41
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 (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate?
The IUPAC name of (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate (CID 139980273) is (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate.
What is the SMILES notation for (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate?
The canonical SMILES for (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate is Cc1ccc(OP(=O)(Oc2ccc3ccccc3c2)Oc2ccc(C)cc2C)cc1.
What is the InChIKey of (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate?
The InChIKey is QQKOTSRIIVKDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O4P/c1-18-8-12-23(13-9-18)27-30(26,29-25-15-10-19(2)16-20(25)3)28-24-14-11-21-6-4-5-7-22(21)17-24/h4-17H,1-3H3.
What are the key properties of (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate?
(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate has a molecular weight of 418.43 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate is sourced from PubChem (CID 139980273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).