CID 160595962

C23H36BN2O5P — CID 160595962

IUPAC—
SMILES[B]C(COC(=O)c1ccccc1)O[C@H](CC)[C@@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C23H36BN2O5P/c1-8-21(30-22(24)16-28-23(27)20-12-10-9-11-13-20)19(6)31-32(29-15-14-25-7)26(17(2)3)18(4)5/h9-13,17-19,21-22H,8,14-16H2,1-6H3/t19-,21-,22?,32?/m1/s1
InChIKeyAZSVKBNCUPJTCV-RSIXHUQGSA-N
MW462.34 g/mol
LogP4.82
Rot. Bonds15

About CID 160595962

CID 160595962 (PubChem CID 160595962) has the molecular formula C23H36BN2O5P and a molecular weight of 462.34 g/mol.

Molecular Properties

Compound NameCID 160595962
PubChem CID160595962
Molecular FormulaC23H36BN2O5P
Molecular Weight462.34 g/mol
Exact Mass462.25
IUPAC Name—
SMILES[B]C(COC(=O)c1ccccc1)O[C@H](CC)[C@@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C23H36BN2O5P/c1-8-21(30-22(24)16-28-23(27)20-12-10-9-11-13-20)19(6)31-32(29-15-14-25-7)26(17(2)3)18(4)5/h9-13,17-19,21-22H,8,14-16H2,1-6H3/t19-,21-,22?,32?/m1/s1
InChIKeyAZSVKBNCUPJTCV-RSIXHUQGSA-N
XLogP4.82
TPSA61.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[benzoyloxy-[di(propan-2-yl)amino]phosphanyl] benzoate
CID 54129051
2,2-bis(2-methoxyethoxy)ethyl benzoate
CID 10236485
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
CID 59593926
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
CID 165073699
2-(1-dimethylphosphanyloxypropan-2-yloxy)butyl benzoate
CID 59227118
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288

Frequently Asked Questions

What is the IUPAC name of CID 160595962?
The IUPAC name of CID 160595962 (CID 160595962) is not available.
What is the SMILES notation for CID 160595962?
The canonical SMILES for CID 160595962 is [B]C(COC(=O)c1ccccc1)O[C@H](CC)[C@@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of CID 160595962?
The InChIKey is AZSVKBNCUPJTCV-RSIXHUQGSA-N. The full InChI is InChI=1S/C23H36BN2O5P/c1-8-21(30-22(24)16-28-23(27)20-12-10-9-11-13-20)19(6)31-32(29-15-14-25-7)26(17(2)3)18(4)5/h9-13,17-19,21-22H,8,14-16H2,1-6H3/t19-,21-,22?,32?/m1/s1.
What are the key properties of CID 160595962?
CID 160595962 has a molecular weight of 462.34 g/mol, XLogP of 4.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160595962 is sourced from PubChem (CID 160595962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).