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

C25H33NO8 — CID 71506030

IUPAC(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCN(CC)C(=O)CCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H33NO8/c1-6-26(7-2)19(27)11-13-21(30)34-24-17(10-8-15(3)9-12-20(28)29)23(32-5)16(4)18-14-33-25(31)22(18)24/h8H,6-7,9-14H2,1-5H3,(H,28,29)/b15-8+
InChIKeyBLMWIHWLOYUHSC-OVCLIPMQSA-N
MW475.54 g/mol
LogP3.58
Rot. Bonds12

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

(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 71506030) has the molecular formula C25H33NO8 and a molecular weight of 475.54 g/mol. Its IUPAC name is (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID71506030
Molecular FormulaC25H33NO8
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCN(CC)C(=O)CCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H33NO8/c1-6-26(7-2)19(27)11-13-21(30)34-24-17(10-8-15(3)9-12-20(28)29)23(32-5)16(4)18-14-33-25(31)22(18)24/h8H,6-7,9-14H2,1-5H3,(H,28,29)/b15-8+
InChIKeyBLMWIHWLOYUHSC-OVCLIPMQSA-N
XLogP3.58
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (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) is (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CCN(CC)C(=O)CCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is BLMWIHWLOYUHSC-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H33NO8/c1-6-26(7-2)19(27)11-13-21(30)34-24-17(10-8-15(3)9-12-20(28)29)23(32-5)16(4)18-14-33-25(31)22(18)24/h8H,6-7,9-14H2,1-5H3,(H,28,29)/b15-8+.
What are the key properties of (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 475.54 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 71506030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).