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

C21H25NO4 — CID 67735155

IUPAC(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCCC#CCc1c(C)c2c(c(N)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H25NO4/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(22)16(15)10-8-13(2)9-11-18(23)24/h8H,4,7,9-12,22H2,1-3H3,(H,23,24)/b13-8+
InChIKeyWTBMNQGBVPXXOB-MDWZMJQESA-N
MW355.43 g/mol
LogP3.56
Rot. Bonds6

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

(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 67735155) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
PubChem CID67735155
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCCC#CCc1c(C)c2c(c(N)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H25NO4/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(22)16(15)10-8-13(2)9-11-18(23)24/h8H,4,7,9-12,22H2,1-3H3,(H,23,24)/b13-8+
InChIKeyWTBMNQGBVPXXOB-MDWZMJQESA-N
XLogP3.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 67735155) is (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is CCC#CCc1c(C)c2c(c(N)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is WTBMNQGBVPXXOB-MDWZMJQESA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(22)16(15)10-8-13(2)9-11-18(23)24/h8H,4,7,9-12,22H2,1-3H3,(H,23,24)/b13-8+.
What are the key properties of (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 67735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).