[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid

C26H34NO4P — CID 143187382

IUPAC[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid
SMILESC/C=C\C(=C/C)OP(=O)(O)N(C)C(C)CC(C(=O)CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34NO4P/c1-6-15-24(7-2)31-32(29,30)27(5)21(4)20-26(25(28)8-3,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h6-7,9-19,21H,8,20H2,1-5H3,(H,29,30)/b15-6-,24-7+
InChIKeyJPKHRWQNDSCAAH-LSGIWYNDSA-N
MW455.54 g/mol
LogP6.26
Rot. Bonds11

About [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid

[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid (PubChem CID 143187382) has the molecular formula C26H34NO4P and a molecular weight of 455.54 g/mol. Its IUPAC name is [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid.

Molecular Properties

Compound Name[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid
PubChem CID143187382
Molecular FormulaC26H34NO4P
Molecular Weight455.54 g/mol
Exact Mass455.22
IUPAC Name[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid
SMILESC/C=C\C(=C/C)OP(=O)(O)N(C)C(C)CC(C(=O)CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34NO4P/c1-6-15-24(7-2)31-32(29,30)27(5)21(4)20-26(25(28)8-3,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h6-7,9-19,21H,8,20H2,1-5H3,(H,29,30)/b15-6-,24-7+
InChIKeyJPKHRWQNDSCAAH-LSGIWYNDSA-N
XLogP6.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid?
The IUPAC name of [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid (CID 143187382) is [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid.
What is the SMILES notation for [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid?
The canonical SMILES for [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid is C/C=C\C(=C/C)OP(=O)(O)N(C)C(C)CC(C(=O)CC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid?
The InChIKey is JPKHRWQNDSCAAH-LSGIWYNDSA-N. The full InChI is InChI=1S/C26H34NO4P/c1-6-15-24(7-2)31-32(29,30)27(5)21(4)20-26(25(28)8-3,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h6-7,9-19,21H,8,20H2,1-5H3,(H,29,30)/b15-6-,24-7+.
What are the key properties of [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid?
[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid has a molecular weight of 455.54 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-hexa-2,4-dien-3-yl]oxy-N-methyl-N-(5-oxo-4,4-diphenylheptan-2-yl)phosphonamidic acid is sourced from PubChem (CID 143187382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).