2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid

C15H12ClNO6 — CID 70626116

IUPAC2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)O
InChIInChI=1S/C15H12ClNO6/c1-9(15(18)19)22-11-3-5-12(6-4-11)23-14-7-2-10(17(20)21)8-13(14)16/h2-9H,1H3,(H,18,19)
InChIKeyYLDNNNKTXXUXCW-UHFFFAOYSA-N
MW337.72 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid

2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid (PubChem CID 70626116) has the molecular formula C15H12ClNO6 and a molecular weight of 337.72 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
PubChem CID70626116
Molecular FormulaC15H12ClNO6
Molecular Weight337.72 g/mol
Exact Mass337.04
IUPAC Name2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)O
InChIInChI=1S/C15H12ClNO6/c1-9(15(18)19)22-11-3-5-12(6-4-11)23-14-7-2-10(17(20)21)8-13(14)16/h2-9H,1H3,(H,18,19)
InChIKeyYLDNNNKTXXUXCW-UHFFFAOYSA-N
XLogP3.89
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 53.89
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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Related Compounds

(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[5-(2-chloro-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125212
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
azane;2-[4-[2,5-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 171926213
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 8960583
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid (CID 70626116) is 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid is CC(Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid?
The InChIKey is YLDNNNKTXXUXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6/c1-9(15(18)19)22-11-3-5-12(6-4-11)23-14-7-2-10(17(20)21)8-13(14)16/h2-9H,1H3,(H,18,19).
What are the key properties of 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid?
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid has a molecular weight of 337.72 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid is sourced from PubChem (CID 70626116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).