phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H14ClNO6 — CID 2100774

IUPACphenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H14ClNO6/c23-18-11-10-15(12-19(18)24(28)29)21(26)16-8-4-5-9-17(16)22(27)30-13-20(25)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHQYVPOYVHAYNDK-UHFFFAOYSA-N
MW423.81 g/mol
LogP4.52
Rot. Bonds7

About phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate

phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2100774) has the molecular formula C22H14ClNO6 and a molecular weight of 423.81 g/mol. Its IUPAC name is phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Namephenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2100774
Molecular FormulaC22H14ClNO6
Molecular Weight423.81 g/mol
Exact Mass423.05
IUPAC Namephenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H14ClNO6/c23-18-11-10-15(12-19(18)24(28)29)21(26)16-8-4-5-9-17(16)22(27)30-13-20(25)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHQYVPOYVHAYNDK-UHFFFAOYSA-N
XLogP4.52
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2100774) is phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is HQYVPOYVHAYNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO6/c23-18-11-10-15(12-19(18)24(28)29)21(26)16-8-4-5-9-17(16)22(27)30-13-20(25)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 423.81 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2100774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).