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

C17H21NO5 — CID 23204829

IUPAC(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESC/C=C(\C)CC(C(=O)O)c1c(N)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C17H21NO5/c1-5-8(2)6-10(16(19)20)12-14(18)13-11(7-23-17(13)21)9(3)15(12)22-4/h5,10H,6-7,18H2,1-4H3,(H,19,20)/b8-5+
InChIKeyVJSOROCHHWVIOE-VMPITWQZSA-N
MW319.36 g/mol
LogP2.78
Rot. Bonds5

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

(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 23204829) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
PubChem CID23204829
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESC/C=C(\C)CC(C(=O)O)c1c(N)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C17H21NO5/c1-5-8(2)6-10(16(19)20)12-14(18)13-11(7-23-17(13)21)9(3)15(12)22-4/h5,10H,6-7,18H2,1-4H3,(H,19,20)/b8-5+
InChIKeyVJSOROCHHWVIOE-VMPITWQZSA-N
XLogP2.78
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 23204829) is (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is C/C=C(\C)CC(C(=O)O)c1c(N)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is VJSOROCHHWVIOE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-8(2)6-10(16(19)20)12-14(18)13-11(7-23-17(13)21)9(3)15(12)22-4/h5,10H,6-7,18H2,1-4H3,(H,19,20)/b8-5+.
What are the key properties of (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 23204829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).