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

C18H25N2O6P — CID 18439237

IUPAC5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)N(C(C)C)P(OCCC#N)OCc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4)27(25-7-5-6-19)26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13H,5,7,11H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyJVXGPLDTEZKNQP-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.88
Rot. Bonds11

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

5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid (PubChem CID 18439237) has the molecular formula C18H25N2O6P and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
PubChem CID18439237
Molecular FormulaC18H25N2O6P
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)N(C(C)C)P(OCCC#N)OCc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4)27(25-7-5-6-19)26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13H,5,7,11H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyJVXGPLDTEZKNQP-UHFFFAOYSA-N
XLogP3.88
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.88
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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Related Compounds

Methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 10109468
Diethyl 5-[[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]methyl]-1,3-benzenedicarboxylate
CID 21904440
5-[3-Cyano-1-[di(propan-2-yl)amino]phosphanyloxypropyl]benzene-1,3-dicarboxylic acid
CID 21904442
4-[3-Cyano-1-[di(propan-2-yl)amino]phosphanyloxypropyl]benzoic acid
CID 21904451
Benzene-1,3-dicarboxylic acid;tetrapropylazanium
CID 66598579
Benzene-1,3-dicarboxylic acid;tetrabutylazanium
CID 66598965
Benzene-1,3-dicarboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 67973101
5-[[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-ethoxycarbonyl-2-ethylbenzoic acid
CID 69501373
Benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)
CID 70496008
3-Carboxybenzoate;tetrapropylazanium
CID 70570937
Benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)
CID 70573902
3-Carboxybenzoate;tetrabutylazanium
CID 70574069

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid (CID 18439237) is 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid is CC(C)N(C(C)C)P(OCCC#N)OCc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is JVXGPLDTEZKNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O6P/c1-12(2)20(13(3)4)27(25-7-5-6-19)26-11-14-8-15(17(21)22)10-16(9-14)18(23)24/h8-10,12-13H,5,7,11H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid?
5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 3.88, 11 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]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18439237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).