4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid

C14H9Cl2NO6 — CID 91687263

IUPAC4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(OCc2ccc(Cl)cc2Cl)cc1O
InChIInChI=1S/C14H9Cl2NO6/c15-8-2-1-7(10(16)3-8)6-23-13-5-12(18)9(14(19)20)4-11(13)17(21)22/h1-5,18H,6H2,(H,19,20)
InChIKeyFHKLPPKVUMGWTG-UHFFFAOYSA-N
MW358.13 g/mol
LogP3.88
Rot. Bonds5

About 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid

4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid (PubChem CID 91687263) has the molecular formula C14H9Cl2NO6 and a molecular weight of 358.13 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid
PubChem CID91687263
Molecular FormulaC14H9Cl2NO6
Molecular Weight358.13 g/mol
Exact Mass356.98
IUPAC Name4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(OCc2ccc(Cl)cc2Cl)cc1O
InChIInChI=1S/C14H9Cl2NO6/c15-8-2-1-7(10(16)3-8)6-23-13-5-12(18)9(14(19)20)4-11(13)17(21)22/h1-5,18H,6H2,(H,19,20)
InChIKeyFHKLPPKVUMGWTG-UHFFFAOYSA-N
XLogP3.88
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
5-chloro-4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91687279
1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
CID 79211794
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid (CID 91687263) is 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(OCc2ccc(Cl)cc2Cl)cc1O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid?
The InChIKey is FHKLPPKVUMGWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO6/c15-8-2-1-7(10(16)3-8)6-23-13-5-12(18)9(14(19)20)4-11(13)17(21)22/h1-5,18H,6H2,(H,19,20).
What are the key properties of 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid?
4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid has a molecular weight of 358.13 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 91687263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).