6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one

C25H32NO5P — CID 58521239

IUPAC6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one
SMILESCC[C@H](C)NP(=O)(C/C(C)=C/Cc1c(C)c(C)c2c(c1O)C(=O)OC2)Oc1ccccc1
InChIInChI=1S/C25H32NO5P/c1-6-17(3)26-32(29,31-20-10-8-7-9-11-20)15-16(2)12-13-21-18(4)19(5)22-14-30-25(28)23(22)24(21)27/h7-12,17,27H,6,13-15H2,1-5H3,(H,26,29)/b16-12+/t17-,32?/m0/s1
InChIKeyJAQZJSIFNVBYPW-UQAHCCESSA-N
MW457.51 g/mol
LogP5.83
Rot. Bonds9

About 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one

6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one (PubChem CID 58521239) has the molecular formula C25H32NO5P and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one
PubChem CID58521239
Molecular FormulaC25H32NO5P
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one
SMILESCC[C@H](C)NP(=O)(C/C(C)=C/Cc1c(C)c(C)c2c(c1O)C(=O)OC2)Oc1ccccc1
InChIInChI=1S/C25H32NO5P/c1-6-17(3)26-32(29,31-20-10-8-7-9-11-20)15-16(2)12-13-21-18(4)19(5)22-14-30-25(28)23(22)24(21)27/h7-12,17,27H,6,13-15H2,1-5H3,(H,26,29)/b16-12+/t17-,32?/m0/s1
InChIKeyJAQZJSIFNVBYPW-UQAHCCESSA-N
XLogP5.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210670
ethyl (2S)-2-aminopropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphoryl]amino]propanoate;[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphinic acid;methane
CID 159808939
6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210659
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210664
(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-1-enyl]-phenoxyphosphoryl]oxypropanoic acid
CID 123986846
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-4-(phenoxyphosphanylmethoxy)but-2-enyl]-3H-2-benzofuran-1-one
CID 142962341
[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
CID 76543651
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one (CID 58521239) is 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one is CC[C@H](C)NP(=O)(C/C(C)=C/Cc1c(C)c(C)c2c(c1O)C(=O)OC2)Oc1ccccc1.
What is the InChIKey of 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one?
The InChIKey is JAQZJSIFNVBYPW-UQAHCCESSA-N. The full InChI is InChI=1S/C25H32NO5P/c1-6-17(3)26-32(29,31-20-10-8-7-9-11-20)15-16(2)12-13-21-18(4)19(5)22-14-30-25(28)23(22)24(21)27/h7-12,17,27H,6,13-15H2,1-5H3,(H,26,29)/b16-12+/t17-,32?/m0/s1.
What are the key properties of 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one?
6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one has a molecular weight of 457.51 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 58521239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).