2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide

C20H18N4O5 — CID 175264000

IUPAC2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide
SMILESCC(C)N1CC(C(=O)c2ccc(Cc3ccccc3C(=O)N=[N+]=[N-])o2)=C(O)C1=O
InChIInChI=1S/C20H18N4O5/c1-11(2)24-10-15(18(26)20(24)28)17(25)16-8-7-13(29-16)9-12-5-3-4-6-14(12)19(27)22-23-21/h3-8,11,26H,9-10H2,1-2H3
InChIKeyRJFHDBQDUWFIPG-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.57
Rot. Bonds6

About 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide

2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide (PubChem CID 175264000) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide.

Molecular Properties

Compound Name2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide
PubChem CID175264000
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide
SMILESCC(C)N1CC(C(=O)c2ccc(Cc3ccccc3C(=O)N=[N+]=[N-])o2)=C(O)C1=O
InChIInChI=1S/C20H18N4O5/c1-11(2)24-10-15(18(26)20(24)28)17(25)16-8-7-13(29-16)9-12-5-3-4-6-14(12)19(27)22-23-21/h3-8,11,26H,9-10H2,1-2H3
InChIKeyRJFHDBQDUWFIPG-UHFFFAOYSA-N
XLogP3.57
TPSA136.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide?
The IUPAC name of 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide (CID 175264000) is 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide.
What is the SMILES notation for 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide?
The canonical SMILES for 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide is CC(C)N1CC(C(=O)c2ccc(Cc3ccccc3C(=O)N=[N+]=[N-])o2)=C(O)C1=O.
What is the InChIKey of 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide?
The InChIKey is RJFHDBQDUWFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-11(2)24-10-15(18(26)20(24)28)17(25)16-8-7-13(29-16)9-12-5-3-4-6-14(12)19(27)22-23-21/h3-8,11,26H,9-10H2,1-2H3.
What are the key properties of 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide?
2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide has a molecular weight of 394.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carbonyl)furan-2-yl]methyl]benzoyl azide is sourced from PubChem (CID 175264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).