3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one

C25H21N3O8 — CID 18988726

IUPAC3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one
SMILESO=C1NCCCCC1C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H21N3O8/c29-24(23-3-1-2-12-26-25(23)30)16-13-21(35-19-8-4-17(5-9-19)27(31)32)15-22(14-16)36-20-10-6-18(7-11-20)28(33)34/h4-11,13-15,23H,1-3,12H2,(H,26,30)
InChIKeyKBJGCLIYDRCEIY-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.19
Rot. Bonds8

About 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one

3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one (PubChem CID 18988726) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one.

Molecular Properties

Compound Name3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one
PubChem CID18988726
Molecular FormulaC25H21N3O8
Molecular Weight491.46 g/mol
Exact Mass491.13
IUPAC Name3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one
SMILESO=C1NCCCCC1C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H21N3O8/c29-24(23-3-1-2-12-26-25(23)30)16-13-21(35-19-8-4-17(5-9-19)27(31)32)15-22(14-16)36-20-10-6-18(7-11-20)28(33)34/h4-11,13-15,23H,1-3,12H2,(H,26,30)
InChIKeyKBJGCLIYDRCEIY-UHFFFAOYSA-N
XLogP5.19
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one?
The IUPAC name of 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one (CID 18988726) is 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one.
What is the SMILES notation for 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one?
The canonical SMILES for 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one is O=C1NCCCCC1C(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)cc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one?
The InChIKey is KBJGCLIYDRCEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8/c29-24(23-3-1-2-12-26-25(23)30)16-13-21(35-19-8-4-17(5-9-19)27(31)32)15-22(14-16)36-20-10-6-18(7-11-20)28(33)34/h4-11,13-15,23H,1-3,12H2,(H,26,30).
What are the key properties of 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one?
3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one has a molecular weight of 491.46 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one is sourced from PubChem (CID 18988726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).