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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Related Compounds

N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide
CID 91095407
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
CID 91351380
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397
[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 68948949
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711

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).