(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C21H17N3O5 — CID 58054076

IUPAC(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17N3O5/c1-28-14-7-6-13-10-24(18(25)15(13)9-14)11-21(19(26)22-20(27)23-21)17-8-12-4-2-3-5-16(12)29-17/h2-9H,10-11H2,1H3,(H2,22,23,26,27)/t21-/m0/s1
InChIKeyXUKDLTMDNYKLGY-NRFANRHFSA-N
MW391.38 g/mol
LogP2.13
Rot. Bonds4

About (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58054076) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58054076
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17N3O5/c1-28-14-7-6-13-10-24(18(25)15(13)9-14)11-21(19(26)22-20(27)23-21)17-8-12-4-2-3-5-16(12)29-17/h2-9H,10-11H2,1H3,(H2,22,23,26,27)/t21-/m0/s1
InChIKeyXUKDLTMDNYKLGY-NRFANRHFSA-N
XLogP2.13
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58054076) is (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is XUKDLTMDNYKLGY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-28-14-7-6-13-10-24(18(25)15(13)9-14)11-21(19(26)22-20(27)23-21)17-8-12-4-2-3-5-16(12)29-17/h2-9H,10-11H2,1H3,(H2,22,23,26,27)/t21-/m0/s1.
What are the key properties of (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 391.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-benzofuran-2-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58054076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).