(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C22H30N2O5 — CID 67748458

IUPAC(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCc1c(CC)c2c(c(NC(=O)N(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H30N2O5/c1-6-14-15(7-2)17-12-29-21(27)19(17)20(23-22(28)24(4)5)16(14)10-8-13(3)9-11-18(25)26/h8H,6-7,9-12H2,1-5H3,(H,23,28)(H,25,26)/b13-8+
InChIKeyIKJJAFRKAJKNKV-MDWZMJQESA-N
MW402.49 g/mol
LogP3.93
Rot. Bonds8

About (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 67748458) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID67748458
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCc1c(CC)c2c(c(NC(=O)N(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H30N2O5/c1-6-14-15(7-2)17-12-29-21(27)19(17)20(23-22(28)24(4)5)16(14)10-8-13(3)9-11-18(25)26/h8H,6-7,9-12H2,1-5H3,(H,23,28)(H,25,26)/b13-8+
InChIKeyIKJJAFRKAJKNKV-MDWZMJQESA-N
XLogP3.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.93
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-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 67748458) is (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CCc1c(CC)c2c(c(NC(=O)N(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is IKJJAFRKAJKNKV-MDWZMJQESA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-14-15(7-2)17-12-29-21(27)19(17)20(23-22(28)24(4)5)16(14)10-8-13(3)9-11-18(25)26/h8H,6-7,9-12H2,1-5H3,(H,23,28)(H,25,26)/b13-8+.
What are the key properties of (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-(dimethylcarbamoylamino)-6,7-diethyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 67748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).