(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid

C23H22O8 — CID 89424071

IUPAC(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)Oc3ccccc3)c1C/C=C/CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H22O8/c1-14-17-13-29-22(26)19(17)21(31-23(27)30-15-9-5-3-6-10-15)16(20(14)28-2)11-7-4-8-12-18(24)25/h3-7,9-10H,8,11-13H2,1-2H3,(H,24,25)/b7-4+
InChIKeyOWTNZWTWJKICQR-QPJJXVBHSA-N
MW426.42 g/mol
LogP4.22
Rot. Bonds8

About (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid

(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid (PubChem CID 89424071) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid
PubChem CID89424071
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(=O)Oc3ccccc3)c1C/C=C/CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H22O8/c1-14-17-13-29-22(26)19(17)21(31-23(27)30-15-9-5-3-6-10-15)16(20(14)28-2)11-7-4-8-12-18(24)25/h3-7,9-10H,8,11-13H2,1-2H3,(H,24,25)/b7-4+
InChIKeyOWTNZWTWJKICQR-QPJJXVBHSA-N
XLogP4.22
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085
(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
(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
(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506030
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71504593
2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 54522921
phenyl (E)-6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046307
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid
CID 70303142
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941

Frequently Asked Questions

What is the IUPAC name of (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The IUPAC name of (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid (CID 89424071) is (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The canonical SMILES for (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid is COc1c(C)c2c(c(OC(=O)Oc3ccccc3)c1C/C=C/CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The InChIKey is OWTNZWTWJKICQR-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22O8/c1-14-17-13-29-22(26)19(17)21(31-23(27)30-15-9-5-3-6-10-15)16(20(14)28-2)11-7-4-8-12-18(24)25/h3-7,9-10H,8,11-13H2,1-2H3,(H,24,25)/b7-4+.
What are the key properties of (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid?
(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid has a molecular weight of 426.42 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid is sourced from PubChem (CID 89424071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).