phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid

C25H26NO3P — CID 58600406

IUPACphenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid
SMILESO=P(O)(NCCCC12CCC(c3ccccc31)c1ccccc12)Oc1ccccc1
InChIInChI=1S/C25H26NO3P/c27-30(28,29-19-9-2-1-3-10-19)26-18-8-16-25-17-15-20(21-11-4-6-13-23(21)25)22-12-5-7-14-24(22)25/h1-7,9-14,20H,8,15-18H2,(H2,26,27,28)
InChIKeyCNNDERNGQHMAQY-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.76
Rot. Bonds7

About phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid

phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid (PubChem CID 58600406) has the molecular formula C25H26NO3P and a molecular weight of 419.46 g/mol. Its IUPAC name is phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid.

Molecular Properties

Compound Namephenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid
PubChem CID58600406
Molecular FormulaC25H26NO3P
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Namephenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid
SMILESO=P(O)(NCCCC12CCC(c3ccccc31)c1ccccc12)Oc1ccccc1
InChIInChI=1S/C25H26NO3P/c27-30(28,29-19-9-2-1-3-10-19)26-18-8-16-25-17-15-20(21-11-4-6-13-23(21)25)22-12-5-7-14-24(22)25/h1-7,9-14,20H,8,15-18H2,(H2,26,27,28)
InChIKeyCNNDERNGQHMAQY-UHFFFAOYSA-N
XLogP5.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid?
The IUPAC name of phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid (CID 58600406) is phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid.
What is the SMILES notation for phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid?
The canonical SMILES for phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid is O=P(O)(NCCCC12CCC(c3ccccc31)c1ccccc12)Oc1ccccc1.
What is the InChIKey of phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid?
The InChIKey is CNNDERNGQHMAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO3P/c27-30(28,29-19-9-2-1-3-10-19)26-18-8-16-25-17-15-20(21-11-4-6-13-23(21)25)22-12-5-7-14-24(22)25/h1-7,9-14,20H,8,15-18H2,(H2,26,27,28).
What are the key properties of phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid?
phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid has a molecular weight of 419.46 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]phosphonamidic acid is sourced from PubChem (CID 58600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).