(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C20H25NO4 — CID 67735112

IUPAC(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCNc1c(C/C=C(\C)CCC(=O)O)c(C2CC2)c(C)c2c1C(=O)OC2
InChIInChI=1S/C20H25NO4/c1-11(5-9-16(22)23)4-8-14-17(13-6-7-13)12(2)15-10-25-20(24)18(15)19(14)21-3/h4,13,21H,5-10H2,1-3H3,(H,22,23)/b11-4+
InChIKeyZJFXBIAMNJVTJS-NYYWCZLTSA-N
MW343.42 g/mol
LogP3.94
Rot. Bonds7

About (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 67735112) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID67735112
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCNc1c(C/C=C(\C)CCC(=O)O)c(C2CC2)c(C)c2c1C(=O)OC2
InChIInChI=1S/C20H25NO4/c1-11(5-9-16(22)23)4-8-14-17(13-6-7-13)12(2)15-10-25-20(24)18(15)19(14)21-3/h4,13,21H,5-10H2,1-3H3,(H,22,23)/b11-4+
InChIKeyZJFXBIAMNJVTJS-NYYWCZLTSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 67735112) is (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CNc1c(C/C=C(\C)CCC(=O)O)c(C2CC2)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is ZJFXBIAMNJVTJS-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11(5-9-16(22)23)4-8-14-17(13-6-7-13)12(2)15-10-25-20(24)18(15)19(14)21-3/h4,13,21H,5-10H2,1-3H3,(H,22,23)/b11-4+.
What are the key properties of (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 67735112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).