(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid

C21H33N2O4P — CID 69339078

IUPAC(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCCCC(CCC#N)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33N2O4P/c1-17(2)23(18(3)4)28(25)27-15-9-13-20(12-8-14-22)21(24)26-16-19-10-6-5-7-11-19/h5-7,10-11,17-18,20,25H,8-9,12-13,15-16H2,1-4H3
InChIKeyXTVABJFJZHAJGQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.78
Rot. Bonds13

About (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid

(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 69339078) has the molecular formula C21H33N2O4P and a molecular weight of 408.48 g/mol. Its IUPAC name is (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID69339078
Molecular FormulaC21H33N2O4P
Molecular Weight408.48 g/mol
Exact Mass408.22
IUPAC Name(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCCCC(CCC#N)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33N2O4P/c1-17(2)23(18(3)4)28(25)27-15-9-13-20(12-8-14-22)21(24)26-16-19-10-6-5-7-11-19/h5-7,10-11,17-18,20,25H,8-9,12-13,15-16H2,1-4H3
InChIKeyXTVABJFJZHAJGQ-UHFFFAOYSA-N
XLogP4.78
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid (CID 69339078) is (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid is CC(C)N(C(C)C)P(O)OCCCC(CCC#N)C(=O)OCc1ccccc1.
What is the InChIKey of (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is XTVABJFJZHAJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O4P/c1-17(2)23(18(3)4)28(25)27-15-9-13-20(12-8-14-22)21(24)26-16-19-10-6-5-7-11-19/h5-7,10-11,17-18,20,25H,8-9,12-13,15-16H2,1-4H3.
What are the key properties of (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid?
(6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 408.48 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-4-phenylmethoxycarbonylhexoxy)-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 69339078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).