2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid

C21H16N2O7 — CID 17172355

IUPAC2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C21H16N2O7/c24-20(25)13-29-17-8-4-15(5-9-17)22-21(26)14-2-1-3-19(12-14)30-18-10-6-16(7-11-18)23(27)28/h1-12H,13H2,(H,22,26)(H,24,25)
InChIKeyCPGRGYKJSLGVRK-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.10
Rot. Bonds8

About 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid

2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid (PubChem CID 17172355) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
PubChem CID17172355
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C21H16N2O7/c24-20(25)13-29-17-8-4-15(5-9-17)22-21(26)14-2-1-3-19(12-14)30-18-10-6-16(7-11-18)23(27)28/h1-12H,13H2,(H,22,26)(H,24,25)
InChIKeyCPGRGYKJSLGVRK-UHFFFAOYSA-N
XLogP4.10
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
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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Related Compounds

N-[4-(3-methylphenoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 7925013
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
2-(4-benzamidophenoxy)acetic acid
CID 3830392
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid (CID 17172355) is 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid?
The InChIKey is CPGRGYKJSLGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7/c24-20(25)13-29-17-8-4-15(5-9-17)22-21(26)14-2-1-3-19(12-14)30-18-10-6-16(7-11-18)23(27)28/h1-12H,13H2,(H,22,26)(H,24,25).
What are the key properties of 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid?
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 408.37 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 17172355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).