aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate

C22H37N3O8P2 — CID 87256096

IUPACaminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1.NP(O)O
InChIInChI=1S/C22H33N2O6P.H4NO2P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31(29-11-9-10-23)24(16(3)4)17(5)6;1-4(2)3/h12-14,16-17H,7-9,11,15H2,1-6H3;2-3H,1H2
InChIKeySMKHKQKMFHYMEQ-UHFFFAOYSA-N
MW533.50 g/mol
LogP3.99
Rot. Bonds13

About aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate

aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate (PubChem CID 87256096) has the molecular formula C22H37N3O8P2 and a molecular weight of 533.50 g/mol. Its IUPAC name is aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameaminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate
PubChem CID87256096
Molecular FormulaC22H37N3O8P2
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Nameaminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1.NP(O)O
InChIInChI=1S/C22H33N2O6P.H4NO2P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31(29-11-9-10-23)24(16(3)4)17(5)6;1-4(2)3/h12-14,16-17H,7-9,11,15H2,1-6H3;2-3H,1H2
InChIKeySMKHKQKMFHYMEQ-UHFFFAOYSA-N
XLogP3.99
TPSA164.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 10109468
[2-Benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate
CID 15409180
Benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
CID 18439221
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 18439237
Diethyl 5-[[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]methyl]-1,3-benzenedicarboxylate
CID 21904440
Ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 58721659
(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid
CID 69339078
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-ethoxycarbonyl-2-ethylbenzoic acid
CID 69501373
CID 70904325
CID 70904325
Bis[2-(diethylamino)ethyl] benzene-1,3-dicarboxylate
CID 86199407
Aminophosphonous acid;butane;5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 87256095
2-Cyanoethoxy-[(3,5-dicarboxyphenyl)methoxyphosphanyl]-di(propan-2-yl)azanium
CID 87536320

Frequently Asked Questions

What is the IUPAC name of aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate?
The IUPAC name of aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate (CID 87256096) is aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate?
The canonical SMILES for aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)OCC)c1.NP(O)O.
What is the InChIKey of aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate?
The InChIKey is SMKHKQKMFHYMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O6P.H4NO2P/c1-7-27-21(25)19-12-18(13-20(14-19)22(26)28-8-2)15-30-31(29-11-9-10-23)24(16(3)4)17(5)6;1-4(2)3/h12-14,16-17H,7-9,11,15H2,1-6H3;2-3H,1H2.
What are the key properties of aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate?
aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate has a molecular weight of 533.50 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminophosphonous acid;diethyl 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 87256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).