5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

C16H12ClNO7 — CID 54854863

IUPAC5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(17)8-13(14)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyKDPNNVONWWHAFZ-UHFFFAOYSA-N
MW365.73 g/mol
LogP3.32
Rot. Bonds6

About 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (PubChem CID 54854863) has the molecular formula C16H12ClNO7 and a molecular weight of 365.73 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
PubChem CID54854863
Molecular FormulaC16H12ClNO7
Molecular Weight365.73 g/mol
Exact Mass365.03
IUPAC Name5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(17)8-13(14)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyKDPNNVONWWHAFZ-UHFFFAOYSA-N
XLogP3.32
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632230
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid
CID 54855132
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (CID 54854863) is 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The InChIKey is KDPNNVONWWHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(17)8-13(14)15(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid has a molecular weight of 365.73 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is sourced from PubChem (CID 54854863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).