2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate

C24H36O10P2 — CID 155575881

IUPAC2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
SMILESCCCCCc1cc(OC(C)(C)OP(=O)(O)O)c(-c2cccc(C)c2)c(OC(C)(C)OP(=O)(O)O)c1
InChIInChI=1S/C24H36O10P2/c1-7-8-9-12-18-15-20(31-23(3,4)33-35(25,26)27)22(19-13-10-11-17(2)14-19)21(16-18)32-24(5,6)34-36(28,29)30/h10-11,13-16H,7-9,12H2,1-6H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyAFVKJZJWDFAHHS-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.84
Rot. Bonds13

About 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate

2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate (PubChem CID 155575881) has the molecular formula C24H36O10P2 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
PubChem CID155575881
Molecular FormulaC24H36O10P2
Molecular Weight546.49 g/mol
Exact Mass546.18
IUPAC Name2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
SMILESCCCCCc1cc(OC(C)(C)OP(=O)(O)O)c(-c2cccc(C)c2)c(OC(C)(C)OP(=O)(O)O)c1
InChIInChI=1S/C24H36O10P2/c1-7-8-9-12-18-15-20(31-23(3,4)33-35(25,26)27)22(19-13-10-11-17(2)14-19)21(16-18)32-24(5,6)34-36(28,29)30/h10-11,13-16H,7-9,12H2,1-6H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyAFVKJZJWDFAHHS-UHFFFAOYSA-N
XLogP5.84
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate?
The IUPAC name of 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate (CID 155575881) is 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate?
The canonical SMILES for 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate is CCCCCc1cc(OC(C)(C)OP(=O)(O)O)c(-c2cccc(C)c2)c(OC(C)(C)OP(=O)(O)O)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate?
The InChIKey is AFVKJZJWDFAHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O10P2/c1-7-8-9-12-18-15-20(31-23(3,4)33-35(25,26)27)22(19-13-10-11-17(2)14-19)21(16-18)32-24(5,6)34-36(28,29)30/h10-11,13-16H,7-9,12H2,1-6H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate?
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate has a molecular weight of 546.49 g/mol, XLogP of 5.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 155575881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).