(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate

C27H27O4P — CID 139980250

IUPAC(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H27O4P/c1-4-7-22-10-13-25(14-11-22)29-32(28,31-27-17-20(2)16-21(3)18-27)30-26-15-12-23-8-5-6-9-24(23)19-26/h5-6,8-19H,4,7H2,1-3H3
InChIKeyDPLSPNATYRLUNX-UHFFFAOYSA-N
MW446.48 g/mol
LogP8.05
Rot. Bonds8

About (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate

(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate (PubChem CID 139980250) has the molecular formula C27H27O4P and a molecular weight of 446.48 g/mol. Its IUPAC name is (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
PubChem CID139980250
Molecular FormulaC27H27O4P
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H27O4P/c1-4-7-22-10-13-25(14-11-22)29-32(28,31-27-17-20(2)16-21(3)18-27)30-26-15-12-23-8-5-6-9-24(23)19-26/h5-6,8-19H,4,7H2,1-3H3
InChIKeyDPLSPNATYRLUNX-UHFFFAOYSA-N
XLogP8.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 58.05
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 (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate?
The IUPAC name of (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate (CID 139980250) is (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate.
What is the SMILES notation for (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate?
The canonical SMILES for (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate is CCCc1ccc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate?
The InChIKey is DPLSPNATYRLUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O4P/c1-4-7-22-10-13-25(14-11-22)29-32(28,31-27-17-20(2)16-21(3)18-27)30-26-15-12-23-8-5-6-9-24(23)19-26/h5-6,8-19H,4,7H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate?
(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate has a molecular weight of 446.48 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate is sourced from PubChem (CID 139980250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).