[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate

C24H37N2O5P — CID 58590269

IUPAC[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate
SMILESCCC1OCC(C)C(OC(=O)c2ccccc2)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C24H37N2O5P/c1-7-21-23(31-32(29-15-11-14-25)26(17(2)3)18(4)5)22(19(6)16-28-21)30-24(27)20-12-9-8-10-13-20/h8-10,12-13,17-19,21-23H,7,11,15-16H2,1-6H3
InChIKeyHXVGECIKVVBZGM-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.32
Rot. Bonds11

About [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate (PubChem CID 58590269) has the molecular formula C24H37N2O5P and a molecular weight of 464.54 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate
PubChem CID58590269
Molecular FormulaC24H37N2O5P
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC Name[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate
SMILESCCC1OCC(C)C(OC(=O)c2ccccc2)C1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C24H37N2O5P/c1-7-21-23(31-32(29-15-11-14-25)26(17(2)3)18(4)5)22(19(6)16-28-21)30-24(27)20-12-9-8-10-13-20/h8-10,12-13,17-19,21-23H,7,11,15-16H2,1-6H3
InChIKeyHXVGECIKVVBZGM-UHFFFAOYSA-N
XLogP5.32
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate?
The IUPAC name of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate (CID 58590269) is [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate.
What is the SMILES notation for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate?
The canonical SMILES for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate is CCC1OCC(C)C(OC(=O)c2ccccc2)C1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate?
The InChIKey is HXVGECIKVVBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O5P/c1-7-21-23(31-32(29-15-11-14-25)26(17(2)3)18(4)5)22(19(6)16-28-21)30-24(27)20-12-9-8-10-13-20/h8-10,12-13,17-19,21-23H,7,11,15-16H2,1-6H3.
What are the key properties of [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate?
[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate has a molecular weight of 464.54 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate is sourced from PubChem (CID 58590269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).