[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid

C21H35F2NO5P2 — CID 142810637

IUPAC[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid
SMILESCC(F)(F)Oc1ccc(C(=O)NCCCCCCCCCCCP(O)CP(O)O)cc1
InChIInChI=1S/C21H35F2NO5P2/c1-21(22,23)29-19-13-11-18(12-14-19)20(25)24-15-9-7-5-3-2-4-6-8-10-16-30(26)17-31(27)28/h11-14,26-28H,2-10,15-17H2,1H3,(H,24,25)
InChIKeyRPWDFBMYHZKEJN-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.56
Rot. Bonds17

About [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid

[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 142810637) has the molecular formula C21H35F2NO5P2 and a molecular weight of 481.46 g/mol. Its IUPAC name is [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

Compound Name[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid
PubChem CID142810637
Molecular FormulaC21H35F2NO5P2
Molecular Weight481.46 g/mol
Exact Mass481.20
IUPAC Name[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid
SMILESCC(F)(F)Oc1ccc(C(=O)NCCCCCCCCCCCP(O)CP(O)O)cc1
InChIInChI=1S/C21H35F2NO5P2/c1-21(22,23)29-19-13-11-18(12-14-19)20(25)24-15-9-7-5-3-2-4-6-8-10-16-30(26)17-31(27)28/h11-14,26-28H,2-10,15-17H2,1H3,(H,24,25)
InChIKeyRPWDFBMYHZKEJN-UHFFFAOYSA-N
XLogP5.56
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid?
The IUPAC name of [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid (CID 142810637) is [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid.
What is the SMILES notation for [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid?
The canonical SMILES for [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid is CC(F)(F)Oc1ccc(C(=O)NCCCCCCCCCCCP(O)CP(O)O)cc1.
What is the InChIKey of [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid?
The InChIKey is RPWDFBMYHZKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2NO5P2/c1-21(22,23)29-19-13-11-18(12-14-19)20(25)24-15-9-7-5-3-2-4-6-8-10-16-30(26)17-31(27)28/h11-14,26-28H,2-10,15-17H2,1H3,(H,24,25).
What are the key properties of [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid?
[11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 481.46 g/mol, XLogP of 5.56, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[[4-(1,1-difluoroethoxy)benzoyl]amino]undecyl-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 142810637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).