3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid

C23H18N2O8 — CID 58156902

IUPAC3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
SMILESO=C(COc1ccc(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O8/c26-20(12-16-2-1-3-18(11-16)23(27)28)14-33-21-8-4-15(5-9-21)10-17-6-7-19(24(29)30)13-22(17)25(31)32/h1-9,11,13H,10,12,14H2,(H,27,28)
InChIKeyGLXMFWHZWZJQBG-UHFFFAOYSA-N
MW450.40 g/mol
LogP3.98
Rot. Bonds10

About 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid

3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid (PubChem CID 58156902) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
PubChem CID58156902
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
SMILESO=C(COc1ccc(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O8/c26-20(12-16-2-1-3-18(11-16)23(27)28)14-33-21-8-4-15(5-9-21)10-17-6-7-19(24(29)30)13-22(17)25(31)32/h1-9,11,13H,10,12,14H2,(H,27,28)
InChIKeyGLXMFWHZWZJQBG-UHFFFAOYSA-N
XLogP3.98
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
CID 58156842
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
CID 58156785
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
3-(3-aminooxy-2-oxopropyl)benzoic acid
CID 157077085
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
1-(2-fluoro-4-nitrophenoxy)-3-phenylpropan-2-one
CID 61038327

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid?
The IUPAC name of 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid (CID 58156902) is 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid.
What is the SMILES notation for 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid?
The canonical SMILES for 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid is O=C(COc1ccc(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid?
The InChIKey is GLXMFWHZWZJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8/c26-20(12-16-2-1-3-18(11-16)23(27)28)14-33-21-8-4-15(5-9-21)10-17-6-7-19(24(29)30)13-22(17)25(31)32/h1-9,11,13H,10,12,14H2,(H,27,28).
What are the key properties of 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid?
3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid has a molecular weight of 450.40 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid is sourced from PubChem (CID 58156902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).