(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C25H31NO9 — CID 71506406

IUPAC(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)CCC(=O)N3CCOCC3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C25H31NO9/c1-15(5-8-20(28)29)4-6-17-23(32-3)16(2)18-14-34-25(31)22(18)24(17)35-21(30)9-7-19(27)26-10-12-33-13-11-26/h4H,5-14H2,1-3H3,(H,28,29)/b15-4+
InChIKeyHOEPFSPEBPWEEQ-SYZQJQIISA-N
MW489.52 g/mol
LogP2.57
Rot. Bonds10

About (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 71506406) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID71506406
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Name(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)CCC(=O)N3CCOCC3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C25H31NO9/c1-15(5-8-20(28)29)4-6-17-23(32-3)16(2)18-14-34-25(31)22(18)24(17)35-21(30)9-7-19(27)26-10-12-33-13-11-26/h4H,5-14H2,1-3H3,(H,28,29)/b15-4+
InChIKeyHOEPFSPEBPWEEQ-SYZQJQIISA-N
XLogP2.57
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 78089967
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
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
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
2-morpholin-4-ylethyl 6-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
(E)-6-[6-methoxy-4-[4-(3-methoxyanilino)-4-oxobutanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71505701
2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54438668
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071

Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 71506406) is (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(OC(=O)CCC(=O)N3CCOCC3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is HOEPFSPEBPWEEQ-SYZQJQIISA-N. The full InChI is InChI=1S/C25H31NO9/c1-15(5-8-20(28)29)4-6-17-23(32-3)16(2)18-14-34-25(31)22(18)24(17)35-21(30)9-7-19(27)26-10-12-33-13-11-26/h4H,5-14H2,1-3H3,(H,28,29)/b15-4+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 489.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 71506406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).