(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

C26H39N2O5P — CID 102246538

IUPAC(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C/C(=C/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C26H39N2O5P/c1-7-30-25-23(27-26(31-8-2)24(28-25)20(5)6)19-22(34(29,32-9-3)33-10-4)18-14-17-21-15-12-11-13-16-21/h11-18,20,23-24H,7-10,19H2,1-6H3/b17-14+,22-18-/t23-,24+/m0/s1
InChIKeyIUGFQJWQTQQMCI-QFSRATTQSA-N
MW490.58 g/mol
LogP6.52
Rot. Bonds12

About (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 102246538) has the molecular formula C26H39N2O5P and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID102246538
Molecular FormulaC26H39N2O5P
Molecular Weight490.58 g/mol
Exact Mass490.26
IUPAC Name(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C/C(=C/C=C/c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C26H39N2O5P/c1-7-30-25-23(27-26(31-8-2)24(28-25)20(5)6)19-22(34(29,32-9-3)33-10-4)18-14-17-21-15-12-11-13-16-21/h11-18,20,23-24H,7-10,19H2,1-6H3/b17-14+,22-18-/t23-,24+/m0/s1
InChIKeyIUGFQJWQTQQMCI-QFSRATTQSA-N
XLogP6.52
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine with MolForge

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Related Compounds

(2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 12963987
[(1E,3Z)-4-diethoxyphosphoryl-4-fluorobuta-1,3-dienyl]benzene
CID 135002683
3,6-diethoxy-2-propan-2-yl-5-propyl-2,5-dihydropyrazine
CID 161224014
4,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dienylbenzene
CID 54046503
(E)-4-diethoxyphosphoryl-2-methyl-6-phenyl-4-trimethylsilylhex-5-en-3-ol
CID 10692272
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882
1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene
CID 102126410
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
CID 87487130
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 102246538) is (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1C/C(=C/C=C/c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is IUGFQJWQTQQMCI-QFSRATTQSA-N. The full InChI is InChI=1S/C26H39N2O5P/c1-7-30-25-23(27-26(31-8-2)24(28-25)20(5)6)19-22(34(29,32-9-3)33-10-4)18-14-17-21-15-12-11-13-16-21/h11-18,20,23-24H,7-10,19H2,1-6H3/b17-14+,22-18-/t23-,24+/m0/s1.
What are the key properties of (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
(2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 490.58 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(2Z,4E)-2-diethoxyphosphoryl-5-phenylpenta-2,4-dienyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 102246538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).