[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

C24H29NO9P2 — CID 10347039

IUPAC[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H29NO9P2/c1-18(14-15-33-36(31,32)34-35(28,29)30)8-6-9-19(2)17-25-24(27)22-13-7-12-21(16-22)23(26)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,25,27)(H,31,32)(H2,28,29,30)/b18-14+,19-9+
InChIKeyKNTXAVRHVYGJNW-KKEAHIQDSA-N
MW537.44 g/mol
LogP4.55
Rot. Bonds13

About [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 10347039) has the molecular formula C24H29NO9P2 and a molecular weight of 537.44 g/mol. Its IUPAC name is [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID10347039
Molecular FormulaC24H29NO9P2
Molecular Weight537.44 g/mol
Exact Mass537.13
IUPAC Name[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H29NO9P2/c1-18(14-15-33-36(31,32)34-35(28,29)30)8-6-9-19(2)17-25-24(27)22-13-7-12-21(16-22)23(26)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,25,27)(H,31,32)(H2,28,29,30)/b18-14+,19-9+
InChIKeyKNTXAVRHVYGJNW-KKEAHIQDSA-N
XLogP4.55
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 10347039) is [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNC(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is KNTXAVRHVYGJNW-KKEAHIQDSA-N. The full InChI is InChI=1S/C24H29NO9P2/c1-18(14-15-33-36(31,32)34-35(28,29)30)8-6-9-19(2)17-25-24(27)22-13-7-12-21(16-22)23(26)20-10-4-3-5-11-20/h3-5,7,9-14,16H,6,8,15,17H2,1-2H3,(H,25,27)(H,31,32)(H2,28,29,30)/b18-14+,19-9+.
What are the key properties of [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 537.44 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).