ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate

C19H29N2O4P — CID 58721659

IUPACethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H29N2O4P/c1-6-23-19(22)18-10-8-17(9-11-18)14-25-26(24-13-7-12-20)21(15(2)3)16(4)5/h8-11,15-16H,6-7,13-14H2,1-5H3
InChIKeyPHGIWPIUADWIBY-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.66
Rot. Bonds11

About ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate

ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate (PubChem CID 58721659) has the molecular formula C19H29N2O4P and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
PubChem CID58721659
Molecular FormulaC19H29N2O4P
Molecular Weight380.43 g/mol
Exact Mass380.19
IUPAC Nameethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H29N2O4P/c1-6-23-19(22)18-10-8-17(9-11-18)14-25-26(24-13-7-12-20)21(15(2)3)16(4)5/h8-11,15-16H,6-7,13-14H2,1-5H3
InChIKeyPHGIWPIUADWIBY-UHFFFAOYSA-N
XLogP4.66
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate (CID 58721659) is ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate is CCOC(=O)c1ccc(COP(OCCC#N)N(C(C)C)C(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
The InChIKey is PHGIWPIUADWIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O4P/c1-6-23-19(22)18-10-8-17(9-11-18)14-25-26(24-13-7-12-20)21(15(2)3)16(4)5/h8-11,15-16H,6-7,13-14H2,1-5H3.
What are the key properties of ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate?
ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate has a molecular weight of 380.43 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate is sourced from PubChem (CID 58721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).