[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid

C26H38N2O8P2 — CID 22908830

IUPAC[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1cccc(N(C=O)CCCCCCCCN(C=O)c2cccc(P(=O)(O)O)c2)c1
InChIInChI=1S/C26H38N2O8P2/c1-3-35-38(34,36-4-2)26-16-12-14-24(20-26)28(22-30)18-10-8-6-5-7-9-17-27(21-29)23-13-11-15-25(19-23)37(31,32)33/h11-16,19-22H,3-10,17-18H2,1-2H3,(H2,31,32,33)
InChIKeyWLTXFUXCQOICLG-UHFFFAOYSA-N
MW568.54 g/mol
LogP4.35
Rot. Bonds19

About [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid

[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid (PubChem CID 22908830) has the molecular formula C26H38N2O8P2 and a molecular weight of 568.54 g/mol. Its IUPAC name is [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid
PubChem CID22908830
Molecular FormulaC26H38N2O8P2
Molecular Weight568.54 g/mol
Exact Mass568.21
IUPAC Name[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid
SMILESCCOP(=O)(OCC)c1cccc(N(C=O)CCCCCCCCN(C=O)c2cccc(P(=O)(O)O)c2)c1
InChIInChI=1S/C26H38N2O8P2/c1-3-35-38(34,36-4-2)26-16-12-14-24(20-26)28(22-30)18-10-8-6-5-7-9-17-27(21-29)23-13-11-15-25(19-23)37(31,32)33/h11-16,19-22H,3-10,17-18H2,1-2H3,(H2,31,32,33)
InChIKeyWLTXFUXCQOICLG-UHFFFAOYSA-N
XLogP4.35
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid?
The IUPAC name of [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid (CID 22908830) is [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid.
What is the SMILES notation for [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid?
The canonical SMILES for [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid is CCOP(=O)(OCC)c1cccc(N(C=O)CCCCCCCCN(C=O)c2cccc(P(=O)(O)O)c2)c1.
What is the InChIKey of [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid?
The InChIKey is WLTXFUXCQOICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8P2/c1-3-35-38(34,36-4-2)26-16-12-14-24(20-26)28(22-30)18-10-8-6-5-7-9-17-27(21-29)23-13-11-15-25(19-23)37(31,32)33/h11-16,19-22H,3-10,17-18H2,1-2H3,(H2,31,32,33).
What are the key properties of [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid?
[3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid has a molecular weight of 568.54 g/mol, XLogP of 4.35, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(3-diethoxyphosphoryl-N-formylanilino)octyl-formylamino]phenyl]phosphonic acid is sourced from PubChem (CID 22908830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).