(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

C28H31NO9 — CID 71505701

IUPAC(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
SMILESCOc1cccc(NC(=O)CCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)c1
InChIInChI=1S/C28H31NO9/c1-16(9-12-23(31)32)8-10-20-26(36-4)17(2)21-15-37-28(34)25(21)27(20)38-24(33)13-11-22(30)29-18-6-5-7-19(14-18)35-3/h5-8,14H,9-13,15H2,1-4H3,(H,29,30)(H,31,32)/b16-8+
InChIKeyZHHRYDANISAKQD-LZYBPNLTSA-N
MW525.55 g/mol
LogP4.36
Rot. Bonds12

About (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

(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 (PubChem CID 71505701) has the molecular formula C28H31NO9 and a molecular weight of 525.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71505701
Molecular FormulaC28H31NO9
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name(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
SMILESCOc1cccc(NC(=O)CCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)c1
InChIInChI=1S/C28H31NO9/c1-16(9-12-23(31)32)8-10-20-26(36-4)17(2)21-15-37-28(34)25(21)27(20)38-24(33)13-11-22(30)29-18-6-5-7-19(14-18)35-3/h5-8,14H,9-13,15H2,1-4H3,(H,29,30)(H,31,32)/b16-8+
InChIKeyZHHRYDANISAKQD-LZYBPNLTSA-N
XLogP4.36
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide
CID 71963768
(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
6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54559016
phenyl (E)-6-[4-(dimethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046307
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780
6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 123930488
(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-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(NC(=O)CCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)c1.
What is the InChIKey of (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?
The InChIKey is ZHHRYDANISAKQD-LZYBPNLTSA-N. The full InChI is InChI=1S/C28H31NO9/c1-16(9-12-23(31)32)8-10-20-26(36-4)17(2)21-15-37-28(34)25(21)27(20)38-24(33)13-11-22(30)29-18-6-5-7-19(14-18)35-3/h5-8,14H,9-13,15H2,1-4H3,(H,29,30)(H,31,32)/b16-8+.
What are the key properties of (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?
(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 has a molecular weight of 525.55 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71505701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).