2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid

C31H48N2O8P2 — CID 22908824

IUPAC2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid
SMILESCCOP(=O)(CCc1ccc(N(C=O)CCCCCCCCCN(C=O)c2ccc(CCP(=O)(O)O)cc2)cc1)OCC
InChIInChI=1S/C31H48N2O8P2/c1-3-40-43(39,41-4-2)25-21-29-14-18-31(19-15-29)33(27-35)23-11-9-7-5-6-8-10-22-32(26-34)30-16-12-28(13-17-30)20-24-42(36,37)38/h12-19,26-27H,3-11,20-25H2,1-2H3,(H2,36,37,38)
InChIKeyWMMVDRWZQNIGOW-UHFFFAOYSA-N
MW638.68 g/mol
LogP6.57
Rot. Bonds24

About 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid

2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid (PubChem CID 22908824) has the molecular formula C31H48N2O8P2 and a molecular weight of 638.68 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid
PubChem CID22908824
Molecular FormulaC31H48N2O8P2
Molecular Weight638.68 g/mol
Exact Mass638.29
IUPAC Name2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid
SMILESCCOP(=O)(CCc1ccc(N(C=O)CCCCCCCCCN(C=O)c2ccc(CCP(=O)(O)O)cc2)cc1)OCC
InChIInChI=1S/C31H48N2O8P2/c1-3-40-43(39,41-4-2)25-21-29-14-18-31(19-15-29)33(27-35)23-11-9-7-5-6-8-10-22-32(26-34)30-16-12-28(13-17-30)20-24-42(36,37)38/h12-19,26-27H,3-11,20-25H2,1-2H3,(H2,36,37,38)
InChIKeyWMMVDRWZQNIGOW-UHFFFAOYSA-N
XLogP6.57
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid (CID 22908824) is 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid is CCOP(=O)(CCc1ccc(N(C=O)CCCCCCCCCN(C=O)c2ccc(CCP(=O)(O)O)cc2)cc1)OCC.
What is the InChIKey of 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid?
The InChIKey is WMMVDRWZQNIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O8P2/c1-3-40-43(39,41-4-2)25-21-29-14-18-31(19-15-29)33(27-35)23-11-9-7-5-6-8-10-22-32(26-34)30-16-12-28(13-17-30)20-24-42(36,37)38/h12-19,26-27H,3-11,20-25H2,1-2H3,(H2,36,37,38).
What are the key properties of 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid?
2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid has a molecular weight of 638.68 g/mol, XLogP of 6.57, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(2-diethoxyphosphorylethyl)-N-formylanilino]nonyl-formylamino]phenyl]ethylphosphonic acid is sourced from PubChem (CID 22908824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).