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

C17H21NO4 — CID 70192012

IUPAC(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c2c(c1N)C(=O)OC2)CCC(=O)O
InChIInChI=1S/C17H21NO4/c1-9(5-7-14(19)20)4-6-12-10(2)11(3)13-8-22-17(21)15(13)16(12)18/h4H,5-8,18H2,1-3H3,(H,19,20)/b9-4+
InChIKeyLMSUKZLVECABBN-RUDMXATFSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds5

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

(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 70192012) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
PubChem CID70192012
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(C)c(C)c2c(c1N)C(=O)OC2)CCC(=O)O
InChIInChI=1S/C17H21NO4/c1-9(5-7-14(19)20)4-6-12-10(2)11(3)13-8-22-17(21)15(13)16(12)18/h4H,5-8,18H2,1-3H3,(H,19,20)/b9-4+
InChIKeyLMSUKZLVECABBN-RUDMXATFSA-N
XLogP2.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 70192012) is (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is C/C(=C\Cc1c(C)c(C)c2c(c1N)C(=O)OC2)CCC(=O)O.
What is the InChIKey of (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is LMSUKZLVECABBN-RUDMXATFSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9(5-7-14(19)20)4-6-12-10(2)11(3)13-8-22-17(21)15(13)16(12)18/h4H,5-8,18H2,1-3H3,(H,19,20)/b9-4+.
What are the key properties of (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 70192012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).