N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide

C28H28N2O5 — CID 87366232

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(C2(c3ccccc3)OC(=O)c3ccccc32)cc1)NO
InChIInChI=1S/C28H28N2O5/c31-25(30-34)14-6-1-2-9-19-29-26(32)20-15-17-22(18-16-20)28(21-10-4-3-5-11-21)24-13-8-7-12-23(24)27(33)35-28/h3-5,7-8,10-13,15-18,34H,1-2,6,9,14,19H2,(H,29,32)(H,30,31)
InChIKeyTWXGXORHBXLBLW-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.33
Rot. Bonds10

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide (PubChem CID 87366232) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide
PubChem CID87366232
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(C2(c3ccccc3)OC(=O)c3ccccc32)cc1)NO
InChIInChI=1S/C28H28N2O5/c31-25(30-34)14-6-1-2-9-19-29-26(32)20-15-17-22(18-16-20)28(21-10-4-3-5-11-21)24-13-8-7-12-23(24)27(33)35-28/h3-5,7-8,10-13,15-18,34H,1-2,6,9,14,19H2,(H,29,32)(H,30,31)
InChIKeyTWXGXORHBXLBLW-UHFFFAOYSA-N
XLogP4.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide (CID 87366232) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide is O=C(CCCCCCNC(=O)c1ccc(C2(c3ccccc3)OC(=O)c3ccccc32)cc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide?
The InChIKey is TWXGXORHBXLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-25(30-34)14-6-1-2-9-19-29-26(32)20-15-17-22(18-16-20)28(21-10-4-3-5-11-21)24-13-8-7-12-23(24)27(33)35-28/h3-5,7-8,10-13,15-18,34H,1-2,6,9,14,19H2,(H,29,32)(H,30,31).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide has a molecular weight of 472.54 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(3-oxo-1-phenyl-2-benzofuran-1-yl)benzamide is sourced from PubChem (CID 87366232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).