4-[4-(4-nitrophenoxy)benzoyl]benzoic acid

C20H13NO6 — CID 10428773

IUPAC4-[4-(4-nitrophenoxy)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H13NO6/c22-19(13-1-3-15(4-2-13)20(23)24)14-5-9-17(10-6-14)27-18-11-7-16(8-12-18)21(25)26/h1-12H,(H,23,24)
InChIKeyDWCCOSWGQYUFFH-UHFFFAOYSA-N
MW363.33 g/mol
LogP4.32
Rot. Bonds6

About 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid

4-[4-(4-nitrophenoxy)benzoyl]benzoic acid (PubChem CID 10428773) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-nitrophenoxy)benzoyl]benzoic acid
PubChem CID10428773
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name4-[4-(4-nitrophenoxy)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H13NO6/c22-19(13-1-3-15(4-2-13)20(23)24)14-5-9-17(10-6-14)27-18-11-7-16(8-12-18)21(25)26/h1-12H,(H,23,24)
InChIKeyDWCCOSWGQYUFFH-UHFFFAOYSA-N
XLogP4.32
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid?
The IUPAC name of 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid (CID 10428773) is 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid?
The canonical SMILES for 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid?
The InChIKey is DWCCOSWGQYUFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c22-19(13-1-3-15(4-2-13)20(23)24)14-5-9-17(10-6-14)27-18-11-7-16(8-12-18)21(25)26/h1-12H,(H,23,24).
What are the key properties of 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid?
4-[4-(4-nitrophenoxy)benzoyl]benzoic acid has a molecular weight of 363.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenoxy)benzoyl]benzoic acid is sourced from PubChem (CID 10428773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).