[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate

C26H33N2O5P — CID 22952332

IUPAC[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate
SMILESCCCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(OCCC#N)OCCC#N)c1
InChIInChI=1S/C26H33N2O5P/c1-2-10-30-26(25-22-14-19-13-20(16-22)17-23(25)15-19)21-6-3-7-24(18-21)33-34(29,31-11-4-8-27)32-12-5-9-28/h3,6-7,18-20,22-23H,2,4-5,10-17H2,1H3/b26-25-
InChIKeyXUSUMHMDPVNDNV-QPLCGJKRSA-N
MW484.53 g/mol
LogP6.63
Rot. Bonds12

About [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate

[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate (PubChem CID 22952332) has the molecular formula C26H33N2O5P and a molecular weight of 484.53 g/mol. Its IUPAC name is [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate
PubChem CID22952332
Molecular FormulaC26H33N2O5P
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate
SMILESCCCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(OCCC#N)OCCC#N)c1
InChIInChI=1S/C26H33N2O5P/c1-2-10-30-26(25-22-14-19-13-20(16-22)17-23(25)15-19)21-6-3-7-24(18-21)33-34(29,31-11-4-8-27)32-12-5-9-28/h3,6-7,18-20,22-23H,2,4-5,10-17H2,1H3/b26-25-
InChIKeyXUSUMHMDPVNDNV-QPLCGJKRSA-N
XLogP6.63
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate (CID 22952332) is [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate is CCCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OP(=O)(OCCC#N)OCCC#N)c1.
What is the InChIKey of [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate?
The InChIKey is XUSUMHMDPVNDNV-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H33N2O5P/c1-2-10-30-26(25-22-14-19-13-20(16-22)17-23(25)15-19)21-6-3-7-24(18-21)33-34(29,31-11-4-8-27)32-12-5-9-28/h3,6-7,18-20,22-23H,2,4-5,10-17H2,1H3/b26-25-.
What are the key properties of [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate?
[3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate has a molecular weight of 484.53 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-adamantylidene(propoxy)methyl]phenyl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 22952332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).