[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid

C25H37N2O8P — CID 143223492

IUPAC[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CP(O)N[C@@H](C)C(=O)OCCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C25H37N2O8P/c1-16(6-7-19-22(28)21-20(14-35-25(21)30)17(2)23(19)32-4)15-36(31)26-18(3)24(29)34-11-5-8-27-9-12-33-13-10-27/h6,18,26,28,31H,5,7-15H2,1-4H3/b16-6+/t18-,36?/m0/s1
InChIKeyHIMGHGBNURIGEF-TZLQFXJTSA-N
MW524.55 g/mol
LogP2.42
Rot. Bonds12

About [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid

[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid (PubChem CID 143223492) has the molecular formula C25H37N2O8P and a molecular weight of 524.55 g/mol. Its IUPAC name is [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid.

Molecular Properties

Compound Name[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid
PubChem CID143223492
Molecular FormulaC25H37N2O8P
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CP(O)N[C@@H](C)C(=O)OCCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C25H37N2O8P/c1-16(6-7-19-22(28)21-20(14-35-25(21)30)17(2)23(19)32-4)15-36(31)26-18(3)24(29)34-11-5-8-27-9-12-33-13-10-27/h6,18,26,28,31H,5,7-15H2,1-4H3/b16-6+/t18-,36?/m0/s1
InChIKeyHIMGHGBNURIGEF-TZLQFXJTSA-N
XLogP2.42
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
CID 76828040
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
CID 67416139
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride
CID 67670326
4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503918
[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine
CID 159519740
3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67754741
2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 156526482
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
CID 14518745
3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
CID 66923605
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid?
The IUPAC name of [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid (CID 143223492) is [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid.
What is the SMILES notation for [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid?
The canonical SMILES for [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CP(O)N[C@@H](C)C(=O)OCCCN1CCOCC1)C(=O)OC2.
What is the InChIKey of [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid?
The InChIKey is HIMGHGBNURIGEF-TZLQFXJTSA-N. The full InChI is InChI=1S/C25H37N2O8P/c1-16(6-7-19-22(28)21-20(14-35-25(21)30)17(2)23(19)32-4)15-36(31)26-18(3)24(29)34-11-5-8-27-9-12-33-13-10-27/h6,18,26,28,31H,5,7-15H2,1-4H3/b16-6+/t18-,36?/m0/s1.
What are the key properties of [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid?
[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid has a molecular weight of 524.55 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid is sourced from PubChem (CID 143223492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).