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

C17H13NO9 — CID 174755587

IUPAC2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccccc2)c([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C17H13NO9/c19-13(20)8-26-12-7-6-11(16(23)10-4-2-1-3-5-10)15(18(24)25)17(12)27-9-14(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyUDMBFHAJLJXQFS-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.75
Rot. Bonds9

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

2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid (PubChem CID 174755587) has the molecular formula C17H13NO9 and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid
PubChem CID174755587
Molecular FormulaC17H13NO9
Molecular Weight375.29 g/mol
Exact Mass375.06
IUPAC Name2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccccc2)c([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C17H13NO9/c19-13(20)8-26-12-7-6-11(16(23)10-4-2-1-3-5-10)15(18(24)25)17(12)27-9-14(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyUDMBFHAJLJXQFS-UHFFFAOYSA-N
XLogP1.75
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid
CID 91231840
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
phenyl-(2-silylphenyl)methanone
CID 137327642
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
CID 129216946

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid (CID 174755587) is 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid is O=C(O)COc1ccc(C(=O)c2ccccc2)c([N+](=O)[O-])c1OCC(=O)O.
What is the InChIKey of 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid?
The InChIKey is UDMBFHAJLJXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO9/c19-13(20)8-26-12-7-6-11(16(23)10-4-2-1-3-5-10)15(18(24)25)17(12)27-9-14(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid?
2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid has a molecular weight of 375.29 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid is sourced from PubChem (CID 174755587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).