5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid

C22H33N2O6P — CID 87862134

IUPAC5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)O)c(CC)c1C(=O)O
InChIInChI=1S/C22H33N2O6P/c1-7-17-16(12-19(21(25)26)18(8-2)20(17)22(27)28)13-30-31(29-11-9-10-23)24(14(3)4)15(5)6/h12,14-15H,7-9,11,13H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyPQNHBPDZPAVFAG-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.00
Rot. Bonds13

About 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid

5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid (PubChem CID 87862134) has the molecular formula C22H33N2O6P and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid
PubChem CID87862134
Molecular FormulaC22H33N2O6P
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)O)c(CC)c1C(=O)O
InChIInChI=1S/C22H33N2O6P/c1-7-17-16(12-19(21(25)26)18(8-2)20(17)22(27)28)13-30-31(29-11-9-10-23)24(14(3)4)15(5)6/h12,14-15H,7-9,11,13H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyPQNHBPDZPAVFAG-UHFFFAOYSA-N
XLogP5.00
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
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 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid (CID 87862134) is 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid is CCc1c(COP(OCCC#N)N(C(C)C)C(C)C)cc(C(=O)O)c(CC)c1C(=O)O.
What is the InChIKey of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid?
The InChIKey is PQNHBPDZPAVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O6P/c1-7-17-16(12-19(21(25)26)18(8-2)20(17)22(27)28)13-30-31(29-11-9-10-23)24(14(3)4)15(5)6/h12,14-15H,7-9,11,13H2,1-6H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid?
5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,4-diethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87862134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).