N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide

C26H44NO5P — CID 91129667

IUPACN-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(O)cc1
InChIInChI=1S/C26H44NO5P/c1-4-7-8-9-10-11-12-13-14-15-26(29)27-24(22-23-16-18-25(28)19-17-23)20-21-33(30,31-5-2)32-6-3/h16-21,24,28H,4-15,22H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyYKBMXIOELRQNAT-DEOSSOPVSA-N
MW481.61 g/mol
LogP7.12
Rot. Bonds19

About N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide

N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide (PubChem CID 91129667) has the molecular formula C26H44NO5P and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide
PubChem CID91129667
Molecular FormulaC26H44NO5P
Molecular Weight481.61 g/mol
Exact Mass481.30
IUPAC NameN-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(O)cc1
InChIInChI=1S/C26H44NO5P/c1-4-7-8-9-10-11-12-13-14-15-26(29)27-24(22-23-16-18-25(28)19-17-23)20-21-33(30,31-5-2)32-6-3/h16-21,24,28H,4-15,22H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyYKBMXIOELRQNAT-DEOSSOPVSA-N
XLogP7.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide?
The IUPAC name of N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide (CID 91129667) is N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide.
What is the SMILES notation for N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide?
The canonical SMILES for N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(O)cc1.
What is the InChIKey of N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide?
The InChIKey is YKBMXIOELRQNAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H44NO5P/c1-4-7-8-9-10-11-12-13-14-15-26(29)27-24(22-23-16-18-25(28)19-17-23)20-21-33(30,31-5-2)32-6-3/h16-21,24,28H,4-15,22H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide?
N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide has a molecular weight of 481.61 g/mol, XLogP of 7.12, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide is sourced from PubChem (CID 91129667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).