2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid

C26H38N2O8P2 — CID 22908822

IUPAC2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid
SMILESO=CN(CCCCCCCCN(C=O)c1ccc(CCP(=O)(O)O)cc1)c1ccc(CCP(=O)(O)O)cc1
InChIInChI=1S/C26H38N2O8P2/c29-21-27(25-11-7-23(8-12-25)15-19-37(31,32)33)17-5-3-1-2-4-6-18-28(22-30)26-13-9-24(10-14-26)16-20-38(34,35)36/h7-14,21-22H,1-6,15-20H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyNJJURBLRAZUNPD-UHFFFAOYSA-N
MW568.54 g/mol
LogP4.09
Rot. Bonds19

About 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid

2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid (PubChem CID 22908822) has the molecular formula C26H38N2O8P2 and a molecular weight of 568.54 g/mol. Its IUPAC name is 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid
PubChem CID22908822
Molecular FormulaC26H38N2O8P2
Molecular Weight568.54 g/mol
Exact Mass568.21
IUPAC Name2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid
SMILESO=CN(CCCCCCCCN(C=O)c1ccc(CCP(=O)(O)O)cc1)c1ccc(CCP(=O)(O)O)cc1
InChIInChI=1S/C26H38N2O8P2/c29-21-27(25-11-7-23(8-12-25)15-19-37(31,32)33)17-5-3-1-2-4-6-18-28(22-30)26-13-9-24(10-14-26)16-20-38(34,35)36/h7-14,21-22H,1-6,15-20H2,(H2,31,32,33)(H2,34,35,36)
InChIKeyNJJURBLRAZUNPD-UHFFFAOYSA-N
XLogP4.09
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid (CID 22908822) is 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid is O=CN(CCCCCCCCN(C=O)c1ccc(CCP(=O)(O)O)cc1)c1ccc(CCP(=O)(O)O)cc1.
What is the InChIKey of 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid?
The InChIKey is NJJURBLRAZUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8P2/c29-21-27(25-11-7-23(8-12-25)15-19-37(31,32)33)17-5-3-1-2-4-6-18-28(22-30)26-13-9-24(10-14-26)16-20-38(34,35)36/h7-14,21-22H,1-6,15-20H2,(H2,31,32,33)(H2,34,35,36).
What are the key properties of 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid?
2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid has a molecular weight of 568.54 g/mol, XLogP of 4.09, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[formyl-[8-[N-formyl-4-(2-phosphonoethyl)anilino]octyl]amino]phenyl]ethylphosphonic acid is sourced from PubChem (CID 22908822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).